(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide

C22H20ClFN2O2S — CID 41355345

IUPAC(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
SMILESCC(=O)N[C@@H](CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClFN2O2S/c1-14(27)25-19(15-4-8-17(23)9-5-15)13-21(28)26-22(20-3-2-12-29-20)16-6-10-18(24)11-7-16/h2-12,19,22H,13H2,1H3,(H,25,27)(H,26,28)/t19-,22+/m0/s1
InChIKeyFZXOIGYRBRGNLW-SIKLNZKXSA-N
MW430.93 g/mol
LogP5.01
Rot. Bonds7

About (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide

(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide (PubChem CID 41355345) has the molecular formula C22H20ClFN2O2S and a molecular weight of 430.93 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
PubChem CID41355345
Molecular FormulaC22H20ClFN2O2S
Molecular Weight430.93 g/mol
Exact Mass430.09
IUPAC Name(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
SMILESCC(=O)N[C@@H](CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClFN2O2S/c1-14(27)25-19(15-4-8-17(23)9-5-15)13-21(28)26-22(20-3-2-12-29-20)16-6-10-18(24)11-7-16/h2-12,19,22H,13H2,1H3,(H,25,27)(H,26,28)/t19-,22+/m0/s1
InChIKeyFZXOIGYRBRGNLW-SIKLNZKXSA-N
XLogP5.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide with MolForge

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Related Compounds

3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide
CID 112830065
(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide
CID 39964074
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46608740
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
(3R)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 41358102
N-[1-(4-chlorophenyl)-3-[2-[2-(4-fluorophenyl)acetyl]hydrazinyl]-3-oxopropyl]acetamide
CID 51195838
ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate
CID 51954482
3-acetamido-N-(4-chlorophenyl)-3-thiophen-2-ylpropanamide
CID 46697558
2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8599467
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 18279784
4-amino-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]butanamide
CID 119296390
ethyl N-[(4-fluorophenyl)-thiophen-2-ylmethyl]carbamate
CID 60664930

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
The IUPAC name of (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide (CID 41355345) is (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide.
What is the SMILES notation for (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
The canonical SMILES for (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide is CC(=O)N[C@@H](CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
The InChIKey is FZXOIGYRBRGNLW-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H20ClFN2O2S/c1-14(27)25-19(15-4-8-17(23)9-5-15)13-21(28)26-22(20-3-2-12-29-20)16-6-10-18(24)11-7-16/h2-12,19,22H,13H2,1H3,(H,25,27)(H,26,28)/t19-,22+/m0/s1.
What are the key properties of (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide has a molecular weight of 430.93 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide is sourced from PubChem (CID 41355345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).