(2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide

C30H35F3N6O2 — CID 118453327

IUPAC(2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide
SMILESCCc1nc2cccc([C@H](CCCCCc3ncc(-c4ccc(C(F)(F)F)cc4)[nH]3)C(=O)NC)c2n1CCC(N)=O
InChIInChI=1S/C30H35F3N6O2/c1-3-27-38-23-10-7-9-21(28(23)39(27)17-16-25(34)40)22(29(41)35-2)8-5-4-6-11-26-36-18-24(37-26)19-12-14-20(15-13-19)30(31,32)33/h7,9-10,12-15,18,22H,3-6,8,11,16-17H2,1-2H3,(H2,34,40)(H,35,41)(H,36,37)/t22-/m0/s1
InChIKeyFFBQSYHBOXGAQQ-QFIPXVFZSA-N
MW568.64 g/mol
LogP5.52
Rot. Bonds13

About (2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide

(2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide (PubChem CID 118453327) has the molecular formula C30H35F3N6O2 and a molecular weight of 568.64 g/mol. Its IUPAC name is (2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide
PubChem CID118453327
Molecular FormulaC30H35F3N6O2
Molecular Weight568.64 g/mol
Exact Mass568.28
IUPAC Name(2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide
SMILESCCc1nc2cccc([C@H](CCCCCc3ncc(-c4ccc(C(F)(F)F)cc4)[nH]3)C(=O)NC)c2n1CCC(N)=O
InChIInChI=1S/C30H35F3N6O2/c1-3-27-38-23-10-7-9-21(28(23)39(27)17-16-25(34)40)22(29(41)35-2)8-5-4-6-11-26-36-18-24(37-26)19-12-14-20(15-13-19)30(31,32)33/h7,9-10,12-15,18,22H,3-6,8,11,16-17H2,1-2H3,(H2,34,40)(H,35,41)(H,36,37)/t22-/m0/s1
InChIKeyFFBQSYHBOXGAQQ-QFIPXVFZSA-N
XLogP5.52
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide?
The IUPAC name of (2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide (CID 118453327) is (2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide.
What is the SMILES notation for (2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide?
The canonical SMILES for (2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide is CCc1nc2cccc([C@H](CCCCCc3ncc(-c4ccc(C(F)(F)F)cc4)[nH]3)C(=O)NC)c2n1CCC(N)=O.
What is the InChIKey of (2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide?
The InChIKey is FFBQSYHBOXGAQQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H35F3N6O2/c1-3-27-38-23-10-7-9-21(28(23)39(27)17-16-25(34)40)22(29(41)35-2)8-5-4-6-11-26-36-18-24(37-26)19-12-14-20(15-13-19)30(31,32)33/h7,9-10,12-15,18,22H,3-6,8,11,16-17H2,1-2H3,(H2,34,40)(H,35,41)(H,36,37)/t22-/m0/s1.
What are the key properties of (2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide?
(2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide has a molecular weight of 568.64 g/mol, XLogP of 5.52, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide is sourced from PubChem (CID 118453327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).