3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide

C29H25FN2O2 — CID 87455944

IUPAC3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESC#Cc1cccc(C(=O)NC[C@@H]2C3C[C@@H]3CN2C(=O)c2ccc(C)cc2-c2cccc(F)c2)c1
InChIInChI=1S/C29H25FN2O2/c1-3-19-6-4-8-21(13-19)28(33)31-16-27-26-15-22(26)17-32(27)29(34)24-11-10-18(2)12-25(24)20-7-5-9-23(30)14-20/h1,4-14,22,26-27H,15-17H2,2H3,(H,31,33)/t22-,26?,27-/m1/s1
InChIKeyAWRHFNFFSYFWRM-JUOSERRJSA-N
MW452.53 g/mol
LogP4.67
Rot. Bonds5

About 3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide

3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (PubChem CID 87455944) has the molecular formula C29H25FN2O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
PubChem CID87455944
Molecular FormulaC29H25FN2O2
Molecular Weight452.53 g/mol
Exact Mass452.19
IUPAC Name3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
SMILESC#Cc1cccc(C(=O)NC[C@@H]2C3C[C@@H]3CN2C(=O)c2ccc(C)cc2-c2cccc(F)c2)c1
InChIInChI=1S/C29H25FN2O2/c1-3-19-6-4-8-21(13-19)28(33)31-16-27-26-15-22(26)17-32(27)29(34)24-11-10-18(2)12-25(24)20-7-5-9-23(30)14-20/h1,4-14,22,26-27H,15-17H2,2H3,(H,31,33)/t22-,26?,27-/m1/s1
InChIKeyAWRHFNFFSYFWRM-JUOSERRJSA-N
XLogP4.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 91601469
[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
CID 59369885
3-bromo-N-[[(2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 66998762
2-chloro-4-fluoro-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 24815097
5-fluoro-2-methoxy-N-[[(2S,5R)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 66997903
N-[[3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 87456817
2-ethyl-N-[[(2S,5R)-3-[2-(3-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 66997979
N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide
CID 87229961
N-[[(1R,2S,5S)-3-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methoxybenzamide
CID 57489275
N-[[(1S,2S,5R)-3-[2-(4-methylphenyl)thiophene-3-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]quinoline-8-carboxamide
CID 66998566
N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,8-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 87229959
2,4-dimethyl-N-[[(1R,2S,5S)-3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1,3-thiazole-5-carboxamide
CID 24815862

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The IUPAC name of 3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (CID 87455944) is 3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The canonical SMILES for 3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is C#Cc1cccc(C(=O)NC[C@@H]2C3C[C@@H]3CN2C(=O)c2ccc(C)cc2-c2cccc(F)c2)c1.
What is the InChIKey of 3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
The InChIKey is AWRHFNFFSYFWRM-JUOSERRJSA-N. The full InChI is InChI=1S/C29H25FN2O2/c1-3-19-6-4-8-21(13-19)28(33)31-16-27-26-15-22(26)17-32(27)29(34)24-11-10-18(2)12-25(24)20-7-5-9-23(30)14-20/h1,4-14,22,26-27H,15-17H2,2H3,(H,31,33)/t22-,26?,27-/m1/s1.
What are the key properties of 3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?
3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide has a molecular weight of 452.53 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[[(2S,5S)-3-[2-(3-fluorophenyl)-4-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is sourced from PubChem (CID 87455944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).