(1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide

C27H21F7N2O3 — CID 138466431

IUPAC(1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1F)C1CC1)[C@H]1C[C@H]2C#C[C@H]2N1C(=O)c1cccc(C(O)C(F)(F)F)c1
InChIInChI=1S/C27H21F7N2O3/c28-19-12-17(26(29,30)31)7-8-18(19)22(13-4-5-13)35-24(38)21-11-14-6-9-20(14)36(21)25(39)16-3-1-2-15(10-16)23(37)27(32,33)34/h1-3,7-8,10,12-14,20-23,37H,4-5,11H2,(H,35,38)/t14-,20-,21-,22-,23?/m1/s1
InChIKeyFTGYTZUYOCJRNZ-CTXOKVQTSA-N
MW554.46 g/mol
LogP4.92
Rot. Bonds6

About (1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide

(1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (PubChem CID 138466431) has the molecular formula C27H21F7N2O3 and a molecular weight of 554.46 g/mol. Its IUPAC name is (1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.

Molecular Properties

Compound Name(1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
PubChem CID138466431
Molecular FormulaC27H21F7N2O3
Molecular Weight554.46 g/mol
Exact Mass554.14
IUPAC Name(1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1F)C1CC1)[C@H]1C[C@H]2C#C[C@H]2N1C(=O)c1cccc(C(O)C(F)(F)F)c1
InChIInChI=1S/C27H21F7N2O3/c28-19-12-17(26(29,30)31)7-8-18(19)22(13-4-5-13)35-24(38)21-11-14-6-9-20(14)36(21)25(39)16-3-1-2-15(10-16)23(37)27(32,33)34/h1-3,7-8,10,12-14,20-23,37H,4-5,11H2,(H,35,38)/t14-,20-,21-,22-,23?/m1/s1
InChIKeyFTGYTZUYOCJRNZ-CTXOKVQTSA-N
XLogP4.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.46
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The IUPAC name of (1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (CID 138466431) is (1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.
What is the SMILES notation for (1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The canonical SMILES for (1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is O=C(N[C@@H](c1ccc(C(F)(F)F)cc1F)C1CC1)[C@H]1C[C@H]2C#C[C@H]2N1C(=O)c1cccc(C(O)C(F)(F)F)c1.
What is the InChIKey of (1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The InChIKey is FTGYTZUYOCJRNZ-CTXOKVQTSA-N. The full InChI is InChI=1S/C27H21F7N2O3/c28-19-12-17(26(29,30)31)7-8-18(19)22(13-4-5-13)35-24(38)21-11-14-6-9-20(14)36(21)25(39)16-3-1-2-15(10-16)23(37)27(32,33)34/h1-3,7-8,10,12-14,20-23,37H,4-5,11H2,(H,35,38)/t14-,20-,21-,22-,23?/m1/s1.
What are the key properties of (1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
(1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide has a molecular weight of 554.46 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is sourced from PubChem (CID 138466431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).