(2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide

C29H31FN2O3 — CID 58125098

IUPAC(2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide
SMILESC[C@H](CC(=O)c1ccccc1F)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1
InChIInChI=1S/C29H31FN2O3/c1-19(15-27(33)25-6-2-3-7-26(25)30)29(35)32-24-12-9-20(10-13-24)16-21-8-11-22(17-21)28(34)23-5-4-14-31-18-23/h2-7,9-10,12-14,18-19,21-22,28,34H,8,11,15-17H2,1H3,(H,32,35)/t19-,21+,22+,28+/m1/s1
InChIKeyVLYPBSNMZVQCCT-IAELEKMMSA-N
MW474.58 g/mol
LogP5.76
Rot. Bonds9

About (2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide

(2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide (PubChem CID 58125098) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is (2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide
PubChem CID58125098
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Name(2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide
SMILESC[C@H](CC(=O)c1ccccc1F)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1
InChIInChI=1S/C29H31FN2O3/c1-19(15-27(33)25-6-2-3-7-26(25)30)29(35)32-24-12-9-20(10-13-24)16-21-8-11-22(17-21)28(34)23-5-4-14-31-18-23/h2-7,9-10,12-14,18-19,21-22,28,34H,8,11,15-17H2,1H3,(H,32,35)/t19-,21+,22+,28+/m1/s1
InChIKeyVLYPBSNMZVQCCT-IAELEKMMSA-N
XLogP5.76
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide with MolForge

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Related Compounds

4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
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(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-5-methyl-2-(pyrrolidin-1-yl)benzamide
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(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-2-methylbenzamide
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(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-2,5-dimethylbenzamide
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(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-2-phenylacetamide
CID 46881529
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)biphenyl-2-carboxamide
CID 46881899
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)biphenyl-3-carboxamide
CID 46881900
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)biphenyl-4-carboxamide
CID 46881901
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-2-(pyrrolidin-1-yl)benzamide
CID 46881902
(R)-2-cyclohexyl-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)benzamide
CID 46881938
(R)-2-(2-(1H-pyrrol-1-yl)ethyl)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)benzamide
CID 46881981

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide?
The IUPAC name of (2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide (CID 58125098) is (2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide.
What is the SMILES notation for (2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide?
The canonical SMILES for (2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide is C[C@H](CC(=O)c1ccccc1F)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1.
What is the InChIKey of (2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide?
The InChIKey is VLYPBSNMZVQCCT-IAELEKMMSA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-19(15-27(33)25-6-2-3-7-26(25)30)29(35)32-24-12-9-20(10-13-24)16-21-8-11-22(17-21)28(34)23-5-4-14-31-18-23/h2-7,9-10,12-14,18-19,21-22,28,34H,8,11,15-17H2,1H3,(H,32,35)/t19-,21+,22+,28+/m1/s1.
What are the key properties of (2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide?
(2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide has a molecular weight of 474.58 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide is sourced from PubChem (CID 58125098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).