[3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

C81H93Cl4F7N14O6 — CID 87434303

IUPAC[3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCC1(C(=O)N2CCC(C(=O)N3CC(CNc4ccc(Cl)cn4)C(c4ccc(Cl)cc4)C3)CC2)CC1.CC1(C(=O)N2CCC(C(=O)N3CC(CNc4ncc(C(F)(F)F)cn4)C(c4ccc(Cl)c(Cl)c4)C3)CC2)CC1.CC1(C(=O)N2CCC(C(=O)N3CC(CNc4ncc(C(F)(F)F)cn4)C(c4ccc(F)cc4)C3)CC2)CC1
InChIInChI=1S/C27H30Cl2F3N5O2.C27H32Cl2N4O2.C27H31F4N5O2/c1-26(6-7-26)24(39)36-8-4-16(5-9-36)23(38)37-14-18(20(15-37)17-2-3-21(28)22(29)10-17)11-33-25-34-12-19(13-35-25)27(30,31)32;1-27(10-11-27)26(35)32-12-8-19(9-13-32)25(34)33-16-20(14-30-24-7-6-22(29)15-31-24)23(17-33)18-2-4-21(28)5-3-18;1-26(8-9-26)24(38)35-10-6-18(7-11-35)23(37)36-15-19(22(16-36)17-2-4-21(28)5-3-17)12-32-25-33-13-20(14-34-25)27(29,30)31/h2-3,10,12-13,16,18,20H,4-9,11,14-15H2,1H3,(H,33,34,35);2-7,15,19-20,23H,8-14,16-17H2,1H3,(H,30,31);2-5,13-14,18-19,22H,6-12,15-16H2,1H3,(H,32,33,34)
InChIKeyNBFBVLSDPWYVKO-UHFFFAOYSA-N
MW1633.52 g/mol
LogP14.90
Rot. Bonds18

About [3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

[3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (PubChem CID 87434303) has the molecular formula C81H93Cl4F7N14O6 and a molecular weight of 1633.52 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
PubChem CID87434303
Molecular FormulaC81H93Cl4F7N14O6
Molecular Weight1633.52 g/mol
Exact Mass1630.60
IUPAC Name[3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCC1(C(=O)N2CCC(C(=O)N3CC(CNc4ccc(Cl)cn4)C(c4ccc(Cl)cc4)C3)CC2)CC1.CC1(C(=O)N2CCC(C(=O)N3CC(CNc4ncc(C(F)(F)F)cn4)C(c4ccc(Cl)c(Cl)c4)C3)CC2)CC1.CC1(C(=O)N2CCC(C(=O)N3CC(CNc4ncc(C(F)(F)F)cn4)C(c4ccc(F)cc4)C3)CC2)CC1
InChIInChI=1S/C27H30Cl2F3N5O2.C27H32Cl2N4O2.C27H31F4N5O2/c1-26(6-7-26)24(39)36-8-4-16(5-9-36)23(38)37-14-18(20(15-37)17-2-3-21(28)22(29)10-17)11-33-25-34-12-19(13-35-25)27(30,31)32;1-27(10-11-27)26(35)32-12-8-19(9-13-32)25(34)33-16-20(14-30-24-7-6-22(29)15-31-24)23(17-33)18-2-4-21(28)5-3-18;1-26(8-9-26)24(38)35-10-6-18(7-11-35)23(37)36-15-19(22(16-36)17-2-4-21(28)5-3-17)12-32-25-33-13-20(14-34-25)27(29,30)31/h2-3,10,12-13,16,18,20H,4-9,11,14-15H2,1H3,(H,33,34,35);2-7,15,19-20,23H,8-14,16-17H2,1H3,(H,30,31);2-5,13-14,18-19,22H,6-12,15-16H2,1H3,(H,32,33,34)
InChIKeyNBFBVLSDPWYVKO-UHFFFAOYSA-N
XLogP14.90
TPSA222.40 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001633.52
LogP ≤ 514.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze [3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The IUPAC name of [3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (CID 87434303) is [3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is CC1(C(=O)N2CCC(C(=O)N3CC(CNc4ccc(Cl)cn4)C(c4ccc(Cl)cc4)C3)CC2)CC1.CC1(C(=O)N2CCC(C(=O)N3CC(CNc4ncc(C(F)(F)F)cn4)C(c4ccc(Cl)c(Cl)c4)C3)CC2)CC1.CC1(C(=O)N2CCC(C(=O)N3CC(CNc4ncc(C(F)(F)F)cn4)C(c4ccc(F)cc4)C3)CC2)CC1.
What is the InChIKey of [3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The InChIKey is NBFBVLSDPWYVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2F3N5O2.C27H32Cl2N4O2.C27H31F4N5O2/c1-26(6-7-26)24(39)36-8-4-16(5-9-36)23(38)37-14-18(20(15-37)17-2-3-21(28)22(29)10-17)11-33-25-34-12-19(13-35-25)27(30,31)32;1-27(10-11-27)26(35)32-12-8-19(9-13-32)25(34)33-16-20(14-30-24-7-6-22(29)15-31-24)23(17-33)18-2-4-21(28)5-3-18;1-26(8-9-26)24(38)35-10-6-18(7-11-35)23(37)36-15-19(22(16-36)17-2-4-21(28)5-3-17)12-32-25-33-13-20(14-34-25)27(29,30)31/h2-3,10,12-13,16,18,20H,4-9,11,14-15H2,1H3,(H,33,34,35);2-7,15,19-20,23H,8-14,16-17H2,1H3,(H,30,31);2-5,13-14,18-19,22H,6-12,15-16H2,1H3,(H,32,33,34).
What are the key properties of [3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
[3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone has a molecular weight of 1633.52 g/mol, XLogP of 14.90, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone;[3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 87434303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).