N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen

C81H113Cl2F2N15O3 — CID 158103232

IUPACN-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen
SMILESCn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1.O=C(NC1C=CC=CN1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.O=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1ccnc2ccccc12.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H32Cl2N4O.C28H36FN7O.C25H35FN4O.5H2/c29-25-8-7-20(16-26(25)30)18-33-14-10-22(11-15-33)34-13-3-4-21(19-34)17-32-28(35)24-9-12-31-27-6-2-1-5-23(24)27;1-35-27(32-33-34-35)22-8-4-9-25(17-22)30-28(37)31-26-10-3-2-7-23(26)19-36-15-5-6-21(18-36)16-20-11-13-24(29)14-12-20;26-22-12-10-19(11-13-22)16-20-6-5-15-30(17-20)18-21-7-1-2-8-23(21)28-25(31)29-24-9-3-4-14-27-24;;;;;/h1-2,5-9,12,16,21-22H,3-4,10-11,13-15,17-19H2,(H,32,35);4,8-9,11-14,17,21,23,26H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,37);3-4,9-14,20-21,23-24,27H,1-2,5-8,15-18H2,(H2,28,29,31);5*1H/t;21-,23-,26+;20-,21-,23+,24?;;;;;/m.00...../s1
InChIKeyFPNGFTUIGIYEQU-UWSMWVIESA-N
MW1453.80 g/mol
LogP15.47
Rot. Bonds19

About N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen

N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen (PubChem CID 158103232) has the molecular formula C81H113Cl2F2N15O3 and a molecular weight of 1453.80 g/mol. Its IUPAC name is N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen.

Molecular Properties

Compound NameN-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen
PubChem CID158103232
Molecular FormulaC81H113Cl2F2N15O3
Molecular Weight1453.80 g/mol
Exact Mass1451.85
IUPAC NameN-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen
SMILESCn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1.O=C(NC1C=CC=CN1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.O=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1ccnc2ccccc12.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H32Cl2N4O.C28H36FN7O.C25H35FN4O.5H2/c29-25-8-7-20(16-26(25)30)18-33-14-10-22(11-15-33)34-13-3-4-21(19-34)17-32-28(35)24-9-12-31-27-6-2-1-5-23(24)27;1-35-27(32-33-34-35)22-8-4-9-25(17-22)30-28(37)31-26-10-3-2-7-23(26)19-36-15-5-6-21(18-36)16-20-11-13-24(29)14-12-20;26-22-12-10-19(11-13-22)16-20-6-5-15-30(17-20)18-21-7-1-2-8-23(21)28-25(31)29-24-9-3-4-14-27-24;;;;;/h1-2,5-9,12,16,21-22H,3-4,10-11,13-15,17-19H2,(H,32,35);4,8-9,11-14,17,21,23,26H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,37);3-4,9-14,20-21,23-24,27H,1-2,5-8,15-18H2,(H2,28,29,31);5*1H/t;21-,23-,26+;20-,21-,23+,24?;;;;;/m.00...../s1
InChIKeyFPNGFTUIGIYEQU-UWSMWVIESA-N
XLogP15.47
TPSA192.84 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001453.80
LogP ≤ 515.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen with MolForge

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Related Compounds

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen
CID 157251288
3-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,8-naphthyridine;3-[2-(3-chlorophenyl)-3-pyridinyl]-1,8-naphthyridine;6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-pyridin-3-ylethyl)quinazolin-4-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(pyridin-4-ylmethyl)quinazolin-4-amine;3-[[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazolin-4-yl]amino]benzamide
CID 158869420
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen
CID 159266981
N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]cyclohexanecarboxamide;N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;3-[1-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;molecular hydrogen
CID 161163638
[4-[(3R,4S)-3-(aminomethyl)-4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;1-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]-3-ethylurea
CID 161250094

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen?
The IUPAC name of N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen (CID 158103232) is N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen.
What is the SMILES notation for N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen?
The canonical SMILES for N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen is Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1.O=C(NC1C=CC=CN1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.O=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1ccnc2ccccc12.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen?
The InChIKey is FPNGFTUIGIYEQU-UWSMWVIESA-N. The full InChI is InChI=1S/C28H32Cl2N4O.C28H36FN7O.C25H35FN4O.5H2/c29-25-8-7-20(16-26(25)30)18-33-14-10-22(11-15-33)34-13-3-4-21(19-34)17-32-28(35)24-9-12-31-27-6-2-1-5-23(24)27;1-35-27(32-33-34-35)22-8-4-9-25(17-22)30-28(37)31-26-10-3-2-7-23(26)19-36-15-5-6-21(18-36)16-20-11-13-24(29)14-12-20;26-22-12-10-19(11-13-22)16-20-6-5-15-30(17-20)18-21-7-1-2-8-23(21)28-25(31)29-24-9-3-4-14-27-24;;;;;/h1-2,5-9,12,16,21-22H,3-4,10-11,13-15,17-19H2,(H,32,35);4,8-9,11-14,17,21,23,26H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,37);3-4,9-14,20-21,23-24,27H,1-2,5-8,15-18H2,(H2,28,29,31);5*1H/t;21-,23-,26+;20-,21-,23+,24?;;;;;/m.00...../s1.
What are the key properties of N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen?
N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen has a molecular weight of 1453.80 g/mol, XLogP of 15.47, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]quinoline-4-carboxamide;1-(1,2-dihydropyridin-2-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen is sourced from PubChem (CID 158103232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).