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

C23H21ClF4N4O2 — CID 171627825

IUPACN-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)N[C@@H]1CN(C(=O)c2cccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1
InChIInChI=1S/C23H21ClF4N4O2/c24-15-8-14(9-16(25)10-15)17-4-7-31(12-19(17)30-21(33)3-5-23(26,27)28)22(34)18-2-1-6-32-13-29-11-20(18)32/h1-2,6,8-11,13,17,19H,3-5,7,12H2,(H,30,33)/t17-,19+/m0/s1
InChIKeyMUUJGKAOVVFGPP-PKOBYXMFSA-N
MW496.89 g/mol
LogP4.58
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-trifluorobutanamide

N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluorobutanamide (PubChem CID 171627825) has the molecular formula C23H21ClF4N4O2 and a molecular weight of 496.89 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-trifluorobutanamide.

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-trifluorobutanamide
PubChem CID171627825
Molecular FormulaC23H21ClF4N4O2
Molecular Weight496.89 g/mol
Exact Mass496.13
IUPAC NameN-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)N[C@@H]1CN(C(=O)c2cccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1
InChIInChI=1S/C23H21ClF4N4O2/c24-15-8-14(9-16(25)10-15)17-4-7-31(12-19(17)30-21(33)3-5-23(26,27)28)22(34)18-2-1-6-32-13-29-11-20(18)32/h1-2,6,8-11,13,17,19H,3-5,7,12H2,(H,30,33)/t17-,19+/m0/s1
InChIKeyMUUJGKAOVVFGPP-PKOBYXMFSA-N
XLogP4.58
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.89
LogP ≤ 54.58
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-trifluorobutanamide?
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-trifluorobutanamide (CID 171627825) is N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluorobutanamide.
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-trifluorobutanamide?
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-trifluorobutanamide is O=C(CCC(F)(F)F)N[C@@H]1CN(C(=O)c2cccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)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]-4,4,4-trifluorobutanamide?
The InChIKey is MUUJGKAOVVFGPP-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H21ClF4N4O2/c24-15-8-14(9-16(25)10-15)17-4-7-31(12-19(17)30-21(33)3-5-23(26,27)28)22(34)18-2-1-6-32-13-29-11-20(18)32/h1-2,6,8-11,13,17,19H,3-5,7,12H2,(H,30,33)/t17-,19+/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-trifluorobutanamide?
N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-4,4,4-trifluorobutanamide has a molecular weight of 496.89 g/mol, XLogP of 4.58, 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-trifluorobutanamide is sourced from PubChem (CID 171627825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).