(1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide

C25H18F7N3O3 — CID 167180207

IUPAC(1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1F)C1COC1)[C@H]1C[C@H]2C#C[C@H]2N1C(=O)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C25H18F7N3O3/c26-17-8-14(24(27,28)29)2-3-16(17)21(13-10-38-11-13)34-22(36)20-7-12-1-4-19(12)35(20)23(37)18-9-15(5-6-33-18)25(30,31)32/h2-3,5-6,8-9,12-13,19-21H,7,10-11H2,(H,34,36)/t12-,19-,20-,21-/m1/s1
InChIKeyLCBPKWBVVLQJFS-OOCUOIDPSA-N
MW541.42 g/mol
LogP3.98
Rot. Bonds5

About (1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide

(1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (PubChem CID 167180207) has the molecular formula C25H18F7N3O3 and a molecular weight of 541.42 g/mol. Its IUPAC name is (1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.

Molecular Properties

Compound Name(1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
PubChem CID167180207
Molecular FormulaC25H18F7N3O3
Molecular Weight541.42 g/mol
Exact Mass541.12
IUPAC Name(1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1F)C1COC1)[C@H]1C[C@H]2C#C[C@H]2N1C(=O)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C25H18F7N3O3/c26-17-8-14(24(27,28)29)2-3-16(17)21(13-10-38-11-13)34-22(36)20-7-12-1-4-19(12)35(20)23(37)18-9-15(5-6-33-18)25(30,31)32/h2-3,5-6,8-9,12-13,19-21H,7,10-11H2,(H,34,36)/t12-,19-,20-,21-/m1/s1
InChIKeyLCBPKWBVVLQJFS-OOCUOIDPSA-N
XLogP3.98
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide
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N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide
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1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134796017
1-(3-pyridin-2-ylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 134798830
N-(2,2-difluoroethyl)-1-(3-pyridin-2-ylbenzoyl)pyrrolidine-2-carboxamide
CID 134800390
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CID 156011226
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N-(oxan-4-yl)-5-(2,3,4-trifluorophenyl)pyridine-2-carboxamide
CID 136571949
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857439

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The IUPAC name of (1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (CID 167180207) is (1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.
What is the SMILES notation for (1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The canonical SMILES for (1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is O=C(N[C@@H](c1ccc(C(F)(F)F)cc1F)C1COC1)[C@H]1C[C@H]2C#C[C@H]2N1C(=O)c1cc(C(F)(F)F)ccn1.
What is the InChIKey of (1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The InChIKey is LCBPKWBVVLQJFS-OOCUOIDPSA-N. The full InChI is InChI=1S/C25H18F7N3O3/c26-17-8-14(24(27,28)29)2-3-16(17)21(13-10-38-11-13)34-22(36)20-7-12-1-4-19(12)35(20)23(37)18-9-15(5-6-33-18)25(30,31)32/h2-3,5-6,8-9,12-13,19-21H,7,10-11H2,(H,34,36)/t12-,19-,20-,21-/m1/s1.
What are the key properties of (1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
(1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide has a molecular weight of 541.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[4-(trifluoromethyl)pyridine-2-carbonyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is sourced from PubChem (CID 167180207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).