tert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate

C18H22F3N3O2 — CID 171608026

IUPACtert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate
SMILESCn1c([C@@H](NC(=O)OC(C)(C)C)C2CC2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H22F3N3O2/c1-17(2,3)26-16(25)23-14(10-5-6-10)15-22-12-8-7-11(18(19,20)21)9-13(12)24(15)4/h7-10,14H,5-6H2,1-4H3,(H,23,25)/t14-/m0/s1
InChIKeyKATSJMZIZYDHRS-AWEZNQCLSA-N
MW369.39 g/mol
LogP4.57
Rot. Bonds3

About tert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate

tert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate (PubChem CID 171608026) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is tert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate
PubChem CID171608026
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Nametert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate
SMILESCn1c([C@@H](NC(=O)OC(C)(C)C)C2CC2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H22F3N3O2/c1-17(2,3)26-16(25)23-14(10-5-6-10)15-22-12-8-7-11(18(19,20)21)9-13(12)24(15)4/h7-10,14H,5-6H2,1-4H3,(H,23,25)/t14-/m0/s1
InChIKeyKATSJMZIZYDHRS-AWEZNQCLSA-N
XLogP4.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 171535023
tert-butyl N-[2-cyclopropyl-2-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]ethylidene]carbamate
CID 171534993
tert-butyl N-[1-[8-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]pyrrolidin-3-yl]carbamate
CID 155741652
tert-butyl N-[cyclopropyl-(2-fluoro-4-methylphenyl)methyl]carbamate
CID 123190333
tert-butyl N-[2-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]carbamate
CID 91107429
tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 178036066
tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate
CID 140810104
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
2-chloro-1-methyl-6-(trifluoromethyl)benzimidazole
CID 156865270
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
tert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate
CID 171608016
tert-butyl N-[[(4-tert-butylphenyl)-cyclopropylmethyl]amino]carbamate
CID 134538959

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate (CID 171608026) is tert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate is Cn1c([C@@H](NC(=O)OC(C)(C)C)C2CC2)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of tert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate?
The InChIKey is KATSJMZIZYDHRS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-17(2,3)26-16(25)23-14(10-5-6-10)15-22-12-8-7-11(18(19,20)21)9-13(12)24(15)4/h7-10,14H,5-6H2,1-4H3,(H,23,25)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate?
tert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate has a molecular weight of 369.39 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-cyclopropyl-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 171608026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).