(3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide

C24H29FN2O3 — CID 51951550

IUPAC(3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)N[C@H](c2ccc(F)cc2)C2CCCC2)NC(C)=O)cc1
InChIInChI=1S/C24H29FN2O3/c1-16(28)26-22(17-9-13-21(30-2)14-10-17)15-23(29)27-24(18-5-3-4-6-18)19-7-11-20(25)12-8-19/h7-14,18,22,24H,3-6,15H2,1-2H3,(H,26,28)(H,27,29)/t22-,24-/m0/s1
InChIKeyXBSAPTAEADQUDO-UPVQGACJSA-N
MW412.51 g/mol
LogP4.45
Rot. Bonds8

About (3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide

(3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 51951550) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is (3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide
PubChem CID51951550
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name(3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)N[C@H](c2ccc(F)cc2)C2CCCC2)NC(C)=O)cc1
InChIInChI=1S/C24H29FN2O3/c1-16(28)26-22(17-9-13-21(30-2)14-10-17)15-23(29)27-24(18-5-3-4-6-18)19-7-11-20(25)12-8-19/h7-14,18,22,24H,3-6,15H2,1-2H3,(H,26,28)(H,27,29)/t22-,24-/m0/s1
InChIKeyXBSAPTAEADQUDO-UPVQGACJSA-N
XLogP4.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-acetamido-N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 51951548
(3R)-3-acetamido-N-cyclooctyl-3-(4-methoxyphenyl)propanamide
CID 51622723
N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 51927573
4-amino-N-[cyclopentyl-(4-fluorophenyl)methyl]-3-methoxybutanamide
CID 120589394
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
4-amino-N-[cyclopentyl-(4-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride
CID 120589393
3-amino-N-[cyclopropyl-(4-methoxyphenyl)methyl]butanamide
CID 61252828
N-[(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94818625
N-[cyclopentyl(phenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 2964253
3-acetamido-3-(4-chlorophenyl)-N-[cyclopropyl(phenyl)methyl]propanamide
CID 46691683
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetamide
CID 55572143
N-[cyclopentyl-(4-fluorophenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119735348

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of (3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide (CID 51951550) is (3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide is COc1ccc([C@H](CC(=O)N[C@H](c2ccc(F)cc2)C2CCCC2)NC(C)=O)cc1.
What is the InChIKey of (3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is XBSAPTAEADQUDO-UPVQGACJSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-16(28)26-22(17-9-13-21(30-2)14-10-17)15-23(29)27-24(18-5-3-4-6-18)19-7-11-20(25)12-8-19/h7-14,18,22,24H,3-6,15H2,1-2H3,(H,26,28)(H,27,29)/t22-,24-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide?
(3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 412.51 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 51951550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).