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

C27H25F3N4O2 — CID 44530634

IUPAC(2S)-2-acetamido-3-methyl-N-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]butanamide
SMILESCC(=O)N[C@H](C(=O)Nc1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1)C(C)C
InChIInChI=1S/C27H25F3N4O2/c1-15(2)24(31-16(3)35)26(36)32-21-11-8-18(9-12-21)17-4-6-19(7-5-17)25-33-22-13-10-20(27(28,29)30)14-23(22)34-25/h4-15,24H,1-3H3,(H,31,35)(H,32,36)(H,33,34)/t24-/m0/s1
InChIKeyPTLANSRXKXVQIK-DEOSSOPVSA-N
MW494.52 g/mol
LogP6.01
Rot. Bonds6

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

(2S)-2-acetamido-3-methyl-N-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]butanamide (PubChem CID 44530634) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is (2S)-2-acetamido-3-methyl-N-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-methyl-N-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]butanamide
PubChem CID44530634
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Name(2S)-2-acetamido-3-methyl-N-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]butanamide
SMILESCC(=O)N[C@H](C(=O)Nc1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1)C(C)C
InChIInChI=1S/C27H25F3N4O2/c1-15(2)24(31-16(3)35)26(36)32-21-11-8-18(9-12-21)17-4-6-19(7-5-17)25-33-22-13-10-20(27(28,29)30)14-23(22)34-25/h4-15,24H,1-3H3,(H,31,35)(H,32,36)(H,33,34)/t24-/m0/s1
InChIKeyPTLANSRXKXVQIK-DEOSSOPVSA-N
XLogP6.01
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-methyl-N-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]butanamide?
The IUPAC name of (2S)-2-acetamido-3-methyl-N-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]butanamide (CID 44530634) is (2S)-2-acetamido-3-methyl-N-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]butanamide.
What is the SMILES notation for (2S)-2-acetamido-3-methyl-N-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]butanamide?
The canonical SMILES for (2S)-2-acetamido-3-methyl-N-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]butanamide is CC(=O)N[C@H](C(=O)Nc1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1)C(C)C.
What is the InChIKey of (2S)-2-acetamido-3-methyl-N-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]butanamide?
The InChIKey is PTLANSRXKXVQIK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-15(2)24(31-16(3)35)26(36)32-21-11-8-18(9-12-21)17-4-6-19(7-5-17)25-33-22-13-10-20(27(28,29)30)14-23(22)34-25/h4-15,24H,1-3H3,(H,31,35)(H,32,36)(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-methyl-N-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]butanamide?
(2S)-2-acetamido-3-methyl-N-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]butanamide has a molecular weight of 494.52 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-methyl-N-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]butanamide is sourced from PubChem (CID 44530634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).