(2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide

C25H22F4N6O2S — CID 1144106

IUPAC(2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H22F4N6O2S/c1-2-19(24(37)30-14-16-9-11-17(26)12-10-16)35(20-7-4-3-6-18(20)25(27,28)29)22(36)15-34-32-23(31-33-34)21-8-5-13-38-21/h3-13,19H,2,14-15H2,1H3,(H,30,37)/t19-/m0/s1
InChIKeyWYHNGRMBWNLSAB-IBGZPJMESA-N
MW546.55 g/mol
LogP4.69
Rot. Bonds9

About (2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide

(2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide (PubChem CID 1144106) has the molecular formula C25H22F4N6O2S and a molecular weight of 546.55 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide
PubChem CID1144106
Molecular FormulaC25H22F4N6O2S
Molecular Weight546.55 g/mol
Exact Mass546.15
IUPAC Name(2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H22F4N6O2S/c1-2-19(24(37)30-14-16-9-11-17(26)12-10-16)35(20-7-4-3-6-18(20)25(27,28)29)22(36)15-34-32-23(31-33-34)21-8-5-13-38-21/h3-13,19H,2,14-15H2,1H3,(H,30,37)/t19-/m0/s1
InChIKeyWYHNGRMBWNLSAB-IBGZPJMESA-N
XLogP4.69
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide?
The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide (CID 1144106) is (2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide.
What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide?
The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide is CC[C@@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide?
The InChIKey is WYHNGRMBWNLSAB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22F4N6O2S/c1-2-19(24(37)30-14-16-9-11-17(26)12-10-16)35(20-7-4-3-6-18(20)25(27,28)29)22(36)15-34-32-23(31-33-34)21-8-5-13-38-21/h3-13,19H,2,14-15H2,1H3,(H,30,37)/t19-/m0/s1.
What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide?
(2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide has a molecular weight of 546.55 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 1144106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).