N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide

C28H28ClF4N5O3 — CID 171628005

IUPACN-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide
SMILESO=C(c1cccn2cncc12)N1CC[C@@H](c2cc(F)cc(Cl)c2)[C@H](NC(=O)C2(NC(=O)C(F)(F)F)CCCCC2)C1
InChIInChI=1S/C28H28ClF4N5O3/c29-18-11-17(12-19(30)13-18)20-6-10-37(24(39)21-5-4-9-38-16-34-14-23(21)38)15-22(20)35-25(40)27(7-2-1-3-8-27)36-26(41)28(31,32)33/h4-5,9,11-14,16,20,22H,1-3,6-8,10,15H2,(H,35,40)(H,36,41)/t20-,22+/m0/s1
InChIKeyJEGADOKGZXVBRN-RBBKRZOGSA-N
MW594.01 g/mol
LogP4.62
Rot. Bonds5

About N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide

N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide (PubChem CID 171628005) has the molecular formula C28H28ClF4N5O3 and a molecular weight of 594.01 g/mol. Its IUPAC name is N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide
PubChem CID171628005
Molecular FormulaC28H28ClF4N5O3
Molecular Weight594.01 g/mol
Exact Mass593.18
IUPAC NameN-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide
SMILESO=C(c1cccn2cncc12)N1CC[C@@H](c2cc(F)cc(Cl)c2)[C@H](NC(=O)C2(NC(=O)C(F)(F)F)CCCCC2)C1
InChIInChI=1S/C28H28ClF4N5O3/c29-18-11-17(12-19(30)13-18)20-6-10-37(24(39)21-5-4-9-38-16-34-14-23(21)38)15-22(20)35-25(40)27(7-2-1-3-8-27)36-26(41)28(31,32)33/h4-5,9,11-14,16,20,22H,1-3,6-8,10,15H2,(H,35,40)(H,36,41)/t20-,22+/m0/s1
InChIKeyJEGADOKGZXVBRN-RBBKRZOGSA-N
XLogP4.62
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.01
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide (CID 171628005) is N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide is O=C(c1cccn2cncc12)N1CC[C@@H](c2cc(F)cc(Cl)c2)[C@H](NC(=O)C2(NC(=O)C(F)(F)F)CCCCC2)C1.
What is the InChIKey of N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide?
The InChIKey is JEGADOKGZXVBRN-RBBKRZOGSA-N. The full InChI is InChI=1S/C28H28ClF4N5O3/c29-18-11-17(12-19(30)13-18)20-6-10-37(24(39)21-5-4-9-38-16-34-14-23(21)38)15-22(20)35-25(40)27(7-2-1-3-8-27)36-26(41)28(31,32)33/h4-5,9,11-14,16,20,22H,1-3,6-8,10,15H2,(H,35,40)(H,36,41)/t20-,22+/m0/s1.
What are the key properties of N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide?
N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide has a molecular weight of 594.01 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 171628005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).