1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea

C76H93F7N12O10S — CID 87746500

IUPAC1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc1NC(=O)NCCN.Cc1ccc(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc1NC(=O)NCCNS(C)(=O)=O.Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1NC(=O)NC1CCN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C29H37FN4O4.C24H29F3N4O4S.C23H27F3N4O2/c1-18-5-6-21(26(35)33-14-11-20(12-15-33)19-7-9-22(30)10-8-19)17-24(18)32-27(36)31-23-13-16-34(28(37)38)25(23)29(2,3)4;1-16-3-4-19(15-21(16)30-23(33)28-11-12-29-36(2,34)35)22(32)31-13-9-18(10-14-31)17-5-7-20(8-6-17)24(25,26)27;1-15-2-3-18(14-20(15)29-22(32)28-11-10-27)21(31)30-12-8-17(9-13-30)16-4-6-19(7-5-16)23(24,25)26/h5-10,17,20,23,25H,11-16H2,1-4H3,(H,37,38)(H2,31,32,36);3-8,15,18,29H,9-14H2,1-2H3,(H2,28,30,33);2-7,14,17H,8-13,27H2,1H3,(H2,28,29,32)
InChIKeyBCEBQRSANRDGSZ-UHFFFAOYSA-N
MW1499.71 g/mol
LogP13.26
Rot. Bonds16

About 1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea

1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea (PubChem CID 87746500) has the molecular formula C76H93F7N12O10S and a molecular weight of 1499.71 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea
PubChem CID87746500
Molecular FormulaC76H93F7N12O10S
Molecular Weight1499.71 g/mol
Exact Mass1498.67
IUPAC Name1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc1NC(=O)NCCN.Cc1ccc(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc1NC(=O)NCCNS(C)(=O)=O.Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1NC(=O)NC1CCN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C29H37FN4O4.C24H29F3N4O4S.C23H27F3N4O2/c1-18-5-6-21(26(35)33-14-11-20(12-15-33)19-7-9-22(30)10-8-19)17-24(18)32-27(36)31-23-13-16-34(28(37)38)25(23)29(2,3)4;1-16-3-4-19(15-21(16)30-23(33)28-11-12-29-36(2,34)35)22(32)31-13-9-18(10-14-31)17-5-7-20(8-6-17)24(25,26)27;1-15-2-3-18(14-20(15)29-22(32)28-11-10-27)21(31)30-12-8-17(9-13-30)16-4-6-19(7-5-16)23(24,25)26/h5-10,17,20,23,25H,11-16H2,1-4H3,(H,37,38)(H2,31,32,36);3-8,15,18,29H,9-14H2,1-2H3,(H2,28,30,33);2-7,14,17H,8-13,27H2,1H3,(H2,28,29,32)
InChIKeyBCEBQRSANRDGSZ-UHFFFAOYSA-N
XLogP13.26
TPSA297.05 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.71
LogP ≤ 513.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea with MolForge

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Related Compounds

2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]azetidine-1-carboxylic acid;N-[2-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]ethyl]acetamide
CID 87731204
1-[2-[[methyl(propylidene)-λ4-sulfanyl]amino]ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea
CID 143698652
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
CID 25128972
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
N-[2-methyl-5-[4-(4-methylsulfonylphenyl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 25153153
tert-butyl N-[2-[N-carbamoyl-2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]anilino]ethyl]carbamate
CID 68951504
(2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68955621
N-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 25106473
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 68943849
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea
CID 76593362
(3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87318473

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea?
The IUPAC name of 1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea (CID 87746500) is 1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea.
What is the SMILES notation for 1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea?
The canonical SMILES for 1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea is Cc1ccc(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc1NC(=O)NCCN.Cc1ccc(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc1NC(=O)NCCNS(C)(=O)=O.Cc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1NC(=O)NC1CCN(C(=O)O)C1C(C)(C)C.
What is the InChIKey of 1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea?
The InChIKey is BCEBQRSANRDGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O4.C24H29F3N4O4S.C23H27F3N4O2/c1-18-5-6-21(26(35)33-14-11-20(12-15-33)19-7-9-22(30)10-8-19)17-24(18)32-27(36)31-23-13-16-34(28(37)38)25(23)29(2,3)4;1-16-3-4-19(15-21(16)30-23(33)28-11-12-29-36(2,34)35)22(32)31-13-9-18(10-14-31)17-5-7-20(8-6-17)24(25,26)27;1-15-2-3-18(14-20(15)29-22(32)28-11-10-27)21(31)30-12-8-17(9-13-30)16-4-6-19(7-5-16)23(24,25)26/h5-10,17,20,23,25H,11-16H2,1-4H3,(H,37,38)(H2,31,32,36);3-8,15,18,29H,9-14H2,1-2H3,(H2,28,30,33);2-7,14,17H,8-13,27H2,1H3,(H2,28,29,32).
What are the key properties of 1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea?
1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea has a molecular weight of 1499.71 g/mol, XLogP of 13.26, 16 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea;2-tert-butyl-3-[[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]pyrrolidine-1-carboxylic acid;1-[2-(methanesulfonamido)ethyl]-3-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]urea is sourced from PubChem (CID 87746500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).