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

C25H23F3N6O2S — CID 1143712

IUPAC(2S)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide
SMILESCC[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H23F3N6O2S/c1-2-19(24(36)29-15-17-9-4-3-5-10-17)34(20-12-7-6-11-18(20)25(26,27)28)22(35)16-33-31-23(30-32-33)21-13-8-14-37-21/h3-14,19H,2,15-16H2,1H3,(H,29,36)/t19-/m0/s1
InChIKeyHPYBMEJRKTYPPR-IBGZPJMESA-N
MW528.56 g/mol
LogP4.55
Rot. Bonds9

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

(2S)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide (PubChem CID 1143712) has the molecular formula C25H23F3N6O2S and a molecular weight of 528.56 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide
PubChem CID1143712
Molecular FormulaC25H23F3N6O2S
Molecular Weight528.56 g/mol
Exact Mass528.16
IUPAC Name(2S)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide
SMILESCC[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H23F3N6O2S/c1-2-19(24(36)29-15-17-9-4-3-5-10-17)34(20-12-7-6-11-18(20)25(26,27)28)22(35)16-33-31-23(30-32-33)21-13-8-14-37-21/h3-14,19H,2,15-16H2,1H3,(H,29,36)/t19-/m0/s1
InChIKeyHPYBMEJRKTYPPR-IBGZPJMESA-N
XLogP4.55
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide?
The IUPAC name of (2S)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide (CID 1143712) is (2S)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide?
The canonical SMILES for (2S)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide is CC[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide?
The InChIKey is HPYBMEJRKTYPPR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23F3N6O2S/c1-2-19(24(36)29-15-17-9-4-3-5-10-17)34(20-12-7-6-11-18(20)25(26,27)28)22(35)16-33-31-23(30-32-33)21-13-8-14-37-21/h3-14,19H,2,15-16H2,1H3,(H,29,36)/t19-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide?
(2S)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide has a molecular weight of 528.56 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 1143712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).