(2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide

C25H23F3N6O3S — CID 1143493

IUPAC(2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide
SMILESO=C(NC1CCCC1)[C@H](c1ccco1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H23F3N6O3S/c26-25(27,28)17-9-3-4-10-18(17)34(21(35)15-33-31-23(30-32-33)20-12-6-14-38-20)22(19-11-5-13-37-19)24(36)29-16-7-1-2-8-16/h3-6,9-14,16,22H,1-2,7-8,15H2,(H,29,36)/t22-/m0/s1
InChIKeyFECWMFBXYCNUEK-QFIPXVFZSA-N
MW544.56 g/mol
LogP4.85
Rot. Bonds8

About (2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide

(2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide (PubChem CID 1143493) has the molecular formula C25H23F3N6O3S and a molecular weight of 544.56 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide
PubChem CID1143493
Molecular FormulaC25H23F3N6O3S
Molecular Weight544.56 g/mol
Exact Mass544.15
IUPAC Name(2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide
SMILESO=C(NC1CCCC1)[C@H](c1ccco1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H23F3N6O3S/c26-25(27,28)17-9-3-4-10-18(17)34(21(35)15-33-31-23(30-32-33)20-12-6-14-38-20)22(19-11-5-13-37-19)24(36)29-16-7-1-2-8-16/h3-6,9-14,16,22H,1-2,7-8,15H2,(H,29,36)/t22-/m0/s1
InChIKeyFECWMFBXYCNUEK-QFIPXVFZSA-N
XLogP4.85
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide?
The IUPAC name of (2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide (CID 1143493) is (2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide is O=C(NC1CCCC1)[C@H](c1ccco1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide?
The InChIKey is FECWMFBXYCNUEK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23F3N6O3S/c26-25(27,28)17-9-3-4-10-18(17)34(21(35)15-33-31-23(30-32-33)20-12-6-14-38-20)22(19-11-5-13-37-19)24(36)29-16-7-1-2-8-16/h3-6,9-14,16,22H,1-2,7-8,15H2,(H,29,36)/t22-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide?
(2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide has a molecular weight of 544.56 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-(furan-2-yl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 1143493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).