(3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide

C21H20F3NO3S — CID 26006921

IUPAC(3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide
SMILESCCc1ccc([C@H](NC(=O)C[C@@](O)(c2ccco2)C(F)(F)F)c2cccs2)cc1
InChIInChI=1S/C21H20F3NO3S/c1-2-14-7-9-15(10-8-14)19(16-5-4-12-29-16)25-18(26)13-20(27,21(22,23)24)17-6-3-11-28-17/h3-12,19,27H,2,13H2,1H3,(H,25,26)/t19-,20+/m0/s1
InChIKeySWRUIGICNWFVBI-VQTJNVASSA-N
MW423.46 g/mol
LogP4.95
Rot. Bonds7

About (3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide

(3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide (PubChem CID 26006921) has the molecular formula C21H20F3NO3S and a molecular weight of 423.46 g/mol. Its IUPAC name is (3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide.

Molecular Properties

Compound Name(3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide
PubChem CID26006921
Molecular FormulaC21H20F3NO3S
Molecular Weight423.46 g/mol
Exact Mass423.11
IUPAC Name(3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide
SMILESCCc1ccc([C@H](NC(=O)C[C@@](O)(c2ccco2)C(F)(F)F)c2cccs2)cc1
InChIInChI=1S/C21H20F3NO3S/c1-2-14-7-9-15(10-8-14)19(16-5-4-12-29-16)25-18(26)13-20(27,21(22,23)24)17-6-3-11-28-17/h3-12,19,27H,2,13H2,1H3,(H,25,26)/t19-,20+/m0/s1
InChIKeySWRUIGICNWFVBI-VQTJNVASSA-N
XLogP4.95
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(furan-2-yl)propanamide
CID 46449917
N-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-phenylacetamide
CID 7669881
3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide
CID 36614749
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-2-(trifluoromethyl)benzamide
CID 46572832
(3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide
CID 41306258
1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(furan-2-ylmethyl)thiourea
CID 9096380
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 55499002
N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-(2-methylphenoxy)acetamide
CID 7669993
N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7669917
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(furan-2-yl)propanamide
CID 25398079
N-[3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 17403858
2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8769647

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide?
The IUPAC name of (3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide (CID 26006921) is (3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide.
What is the SMILES notation for (3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide?
The canonical SMILES for (3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide is CCc1ccc([C@H](NC(=O)C[C@@](O)(c2ccco2)C(F)(F)F)c2cccs2)cc1.
What is the InChIKey of (3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide?
The InChIKey is SWRUIGICNWFVBI-VQTJNVASSA-N. The full InChI is InChI=1S/C21H20F3NO3S/c1-2-14-7-9-15(10-8-14)19(16-5-4-12-29-16)25-18(26)13-20(27,21(22,23)24)17-6-3-11-28-17/h3-12,19,27H,2,13H2,1H3,(H,25,26)/t19-,20+/m0/s1.
What are the key properties of (3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide?
(3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide has a molecular weight of 423.46 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanamide is sourced from PubChem (CID 26006921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).