4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide

C38H43F2N7O3 — CID 160795387

IUPAC4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide
SMILESNCC1CCC(C(=O)C[C@@H](Cc2ccc(-c3cc(F)c(C(=O)NC4CCNCC4)c(F)c3)cc2)C(=O)Nc2ccc(C3=NCN=N3)cc2)CC1
InChIInChI=1S/C38H43F2N7O3/c39-32-18-28(19-33(40)35(32)38(50)46-31-13-15-42-16-14-31)25-5-1-23(2-6-25)17-29(20-34(48)26-7-3-24(21-41)4-8-26)37(49)45-30-11-9-27(10-12-30)36-43-22-44-47-36/h1-2,5-6,9-12,18-19,24,26,29,31,42H,3-4,7-8,13-17,20-22,41H2,(H,45,49)(H,46,50)/t24?,26?,29-/m1/s1
InChIKeySCJIUWROGILAAU-LXNFMVHRSA-N
MW683.80 g/mol
LogP5.81
Rot. Bonds12

About 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide

4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide (PubChem CID 160795387) has the molecular formula C38H43F2N7O3 and a molecular weight of 683.80 g/mol. Its IUPAC name is 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide
PubChem CID160795387
Molecular FormulaC38H43F2N7O3
Molecular Weight683.80 g/mol
Exact Mass683.34
IUPAC Name4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide
SMILESNCC1CCC(C(=O)C[C@@H](Cc2ccc(-c3cc(F)c(C(=O)NC4CCNCC4)c(F)c3)cc2)C(=O)Nc2ccc(C3=NCN=N3)cc2)CC1
InChIInChI=1S/C38H43F2N7O3/c39-32-18-28(19-33(40)35(32)38(50)46-31-13-15-42-16-14-31)25-5-1-23(2-6-25)17-29(20-34(48)26-7-3-24(21-41)4-8-26)37(49)45-30-11-9-27(10-12-30)36-43-22-44-47-36/h1-2,5-6,9-12,18-19,24,26,29,31,42H,3-4,7-8,13-17,20-22,41H2,(H,45,49)(H,46,50)/t24?,26?,29-/m1/s1
InChIKeySCJIUWROGILAAU-LXNFMVHRSA-N
XLogP5.81
TPSA150.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.80
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide with MolForge

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Related Compounds

4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide
CID 160977849
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 158680688
(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 162097178
(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-[2-(piperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 162109211
3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide
CID 147932515
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-(4-cyano-2-methylphenyl)phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 159457382
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide
CID 147844285
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 159043629
(2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 161155034
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
CID 146779405
tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 159236663
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-methyl-4-(piperidin-4-ylsulfamoyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 158482576

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide?
The IUPAC name of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide (CID 160795387) is 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide?
The canonical SMILES for 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide is NCC1CCC(C(=O)C[C@@H](Cc2ccc(-c3cc(F)c(C(=O)NC4CCNCC4)c(F)c3)cc2)C(=O)Nc2ccc(C3=NCN=N3)cc2)CC1.
What is the InChIKey of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide?
The InChIKey is SCJIUWROGILAAU-LXNFMVHRSA-N. The full InChI is InChI=1S/C38H43F2N7O3/c39-32-18-28(19-33(40)35(32)38(50)46-31-13-15-42-16-14-31)25-5-1-23(2-6-25)17-29(20-34(48)26-7-3-24(21-41)4-8-26)37(49)45-30-11-9-27(10-12-30)36-43-22-44-47-36/h1-2,5-6,9-12,18-19,24,26,29,31,42H,3-4,7-8,13-17,20-22,41H2,(H,45,49)(H,46,50)/t24?,26?,29-/m1/s1.
What are the key properties of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide?
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide has a molecular weight of 683.80 g/mol, XLogP of 5.81, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-2,6-difluoro-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 160795387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).