cis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide

C17H18F3N3O2 — CID 170061696

IUPACcis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(C(F)(F)F)cc2n1C1CCC1)[C@H]1C[C@@H]1CO
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)10-4-5-13-14(7-10)23(11-2-1-3-11)16(21-13)22-15(25)12-6-9(12)8-24/h4-5,7,9,11-12,24H,1-3,6,8H2,(H,21,22,25)/t9-,12+/m1/s1
InChIKeyZPRJSQSHNIULPC-SKDRFNHKSA-N
MW353.34 g/mol
LogP3.35
Rot. Bonds4

About cis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide

cis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide (PubChem CID 170061696) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is cis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
PubChem CID170061696
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Namecis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(C(F)(F)F)cc2n1C1CCC1)[C@H]1C[C@@H]1CO
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)10-4-5-13-14(7-10)23(11-2-1-3-11)16(21-13)22-15(25)12-6-9(12)8-24/h4-5,7,9,11-12,24H,1-3,6,8H2,(H,21,22,25)/t9-,12+/m1/s1
InChIKeyZPRJSQSHNIULPC-SKDRFNHKSA-N
XLogP3.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide (CID 170061696) is cis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide is O=C(Nc1nc2ccc(C(F)(F)F)cc2n1C1CCC1)[C@H]1C[C@@H]1CO.
What is the InChIKey of cis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
The InChIKey is ZPRJSQSHNIULPC-SKDRFNHKSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c18-17(19,20)10-4-5-13-14(7-10)23(11-2-1-3-11)16(21-13)22-15(25)12-6-9(12)8-24/h4-5,7,9,11-12,24H,1-3,6,8H2,(H,21,22,25)/t9-,12+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
cis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide has a molecular weight of 353.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 170061696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).