(2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide

C25H23F3N4O2S — CID 44530632

IUPAC(2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide
SMILESCC(=O)N[C@H](C(=O)Nc1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)cc1)C(C)C
InChIInChI=1S/C25H23F3N4O2S/c1-13(2)22(29-14(3)33)24(34)30-17-7-4-15(5-8-17)20-10-11-21(35-20)23-31-18-9-6-16(25(26,27)28)12-19(18)32-23/h4-13,22H,1-3H3,(H,29,33)(H,30,34)(H,31,32)/t22-/m0/s1
InChIKeyLSGSPXBFHRCRAN-QFIPXVFZSA-N
MW500.55 g/mol
LogP6.08
Rot. Bonds6

About (2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide

(2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide (PubChem CID 44530632) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is (2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide
PubChem CID44530632
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name(2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide
SMILESCC(=O)N[C@H](C(=O)Nc1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)cc1)C(C)C
InChIInChI=1S/C25H23F3N4O2S/c1-13(2)22(29-14(3)33)24(34)30-17-7-4-15(5-8-17)20-10-11-21(35-20)23-31-18-9-6-16(25(26,27)28)12-19(18)32-23/h4-13,22H,1-3H3,(H,29,33)(H,30,34)(H,31,32)/t22-/m0/s1
InChIKeyLSGSPXBFHRCRAN-QFIPXVFZSA-N
XLogP6.08
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide?
The IUPAC name of (2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide (CID 44530632) is (2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide.
What is the SMILES notation for (2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide?
The canonical SMILES for (2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide is CC(=O)N[C@H](C(=O)Nc1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)cc1)C(C)C.
What is the InChIKey of (2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide?
The InChIKey is LSGSPXBFHRCRAN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-13(2)22(29-14(3)33)24(34)30-17-7-4-15(5-8-17)20-10-11-21(35-20)23-31-18-9-6-16(25(26,27)28)12-19(18)32-23/h4-13,22H,1-3H3,(H,29,33)(H,30,34)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide?
(2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide has a molecular weight of 500.55 g/mol, XLogP of 6.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-methyl-N-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]butanamide is sourced from PubChem (CID 44530632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).