N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide

C25H25ClF4N4O2 — CID 171627886

IUPACN-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
SMILESCC(C)(CC(=O)N[C@@H]1CN(C(=O)c2cccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C25H25ClF4N4O2/c1-24(2,25(28,29)30)11-22(35)32-20-13-33(7-5-18(20)15-8-16(26)10-17(27)9-15)23(36)19-4-3-6-34-14-31-12-21(19)34/h3-4,6,8-10,12,14,18,20H,5,7,11,13H2,1-2H3,(H,32,35)/t18-,20+/m0/s1
InChIKeyAQNVGIICDAJNLF-AZUAARDMSA-N
MW524.95 g/mol
LogP5.22
Rot. Bonds5

About N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide

N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide (PubChem CID 171627886) has the molecular formula C25H25ClF4N4O2 and a molecular weight of 524.95 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]-4,4,4-trifluoro-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
PubChem CID171627886
Molecular FormulaC25H25ClF4N4O2
Molecular Weight524.95 g/mol
Exact Mass524.16
IUPAC NameN-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
SMILESCC(C)(CC(=O)N[C@@H]1CN(C(=O)c2cccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C25H25ClF4N4O2/c1-24(2,25(28,29)30)11-22(35)32-20-13-33(7-5-18(20)15-8-16(26)10-17(27)9-15)23(36)19-4-3-6-34-14-31-12-21(19)34/h3-4,6,8-10,12,14,18,20H,5,7,11,13H2,1-2H3,(H,32,35)/t18-,20+/m0/s1
InChIKeyAQNVGIICDAJNLF-AZUAARDMSA-N
XLogP5.22
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.95
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-4,4,4-trifluoro-3,3-dimethylbutanamide?
The IUPAC name of N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide (CID 171627886) is N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide.
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]-4,4,4-trifluoro-3,3-dimethylbutanamide?
The canonical SMILES for N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide is CC(C)(CC(=O)N[C@@H]1CN(C(=O)c2cccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?
The InChIKey is AQNVGIICDAJNLF-AZUAARDMSA-N. The full InChI is InChI=1S/C25H25ClF4N4O2/c1-24(2,25(28,29)30)11-22(35)32-20-13-33(7-5-18(20)15-8-16(26)10-17(27)9-15)23(36)19-4-3-6-34-14-31-12-21(19)34/h3-4,6,8-10,12,14,18,20H,5,7,11,13H2,1-2H3,(H,32,35)/t18-,20+/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]-4,4,4-trifluoro-3,3-dimethylbutanamide?
N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide has a molecular weight of 524.95 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-4,4,4-trifluoro-3,3-dimethylbutanamide is sourced from PubChem (CID 171627886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).