(2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide

C28H21F3N6O2S — CID 1144209

IUPAC(2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
SMILESO=C(NCc1ccc(F)cc1)[C@@H](c1cccs1)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc(F)c1
InChIInChI=1S/C28H21F3N6O2S/c29-19-12-10-18(11-13-19)16-32-28(39)26(24-9-4-14-40-24)37(21-6-3-5-20(30)15-21)25(38)17-36-34-27(33-35-36)22-7-1-2-8-23(22)31/h1-15,26H,16-17H2,(H,32,39)/t26-/m1/s1
InChIKeyCWUDDCCXVYLSNW-AREMUKBSSA-N
MW562.58 g/mol
LogP4.91
Rot. Bonds9

About (2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide

(2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide (PubChem CID 1144209) has the molecular formula C28H21F3N6O2S and a molecular weight of 562.58 g/mol. Its IUPAC name is (2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name(2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
PubChem CID1144209
Molecular FormulaC28H21F3N6O2S
Molecular Weight562.58 g/mol
Exact Mass562.14
IUPAC Name(2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
SMILESO=C(NCc1ccc(F)cc1)[C@@H](c1cccs1)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc(F)c1
InChIInChI=1S/C28H21F3N6O2S/c29-19-12-10-18(11-13-19)16-32-28(39)26(24-9-4-14-40-24)37(21-6-3-5-20(30)15-21)25(38)17-36-34-27(33-35-36)22-7-1-2-8-23(22)31/h1-15,26H,16-17H2,(H,32,39)/t26-/m1/s1
InChIKeyCWUDDCCXVYLSNW-AREMUKBSSA-N
XLogP4.91
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide
CID 1144204
2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
CID 3190305
2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide
CID 23913642
N-[(4-fluorophenyl)methyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide
CID 2990806
(2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
CID 40581074
(2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide
CID 98097239
(2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
CID 1144152
(2R)-2-[cyclopentyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide
CID 1144127
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide
CID 1439889
(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide
CID 40581283
(2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide
CID 25450088
(2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide
CID 98091184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide?
The IUPAC name of (2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide (CID 1144209) is (2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for (2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for (2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide is O=C(NCc1ccc(F)cc1)[C@@H](c1cccs1)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc(F)c1.
What is the InChIKey of (2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide?
The InChIKey is CWUDDCCXVYLSNW-AREMUKBSSA-N. The full InChI is InChI=1S/C28H21F3N6O2S/c29-19-12-10-18(11-13-19)16-32-28(39)26(24-9-4-14-40-24)37(21-6-3-5-20(30)15-21)25(38)17-36-34-27(33-35-36)22-7-1-2-8-23(22)31/h1-15,26H,16-17H2,(H,32,39)/t26-/m1/s1.
What are the key properties of (2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide?
(2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide has a molecular weight of 562.58 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 1144209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).