tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate

C17H21ClF2N4O2 — CID 155154614

IUPACtert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(c2nc3ccc(Cl)cc3[nH]2)CCC1(F)F
InChIInChI=1S/C17H21ClF2N4O2/c1-16(2,3)26-15(25)23-13-9-24(7-6-17(13,19)20)14-21-11-5-4-10(18)8-12(11)22-14/h4-5,8,13H,6-7,9H2,1-3H3,(H,21,22)(H,23,25)/t13-/m1/s1
InChIKeyLMVWJUWXKUIVPT-CYBMUJFWSA-N
MW386.83 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate (PubChem CID 155154614) has the molecular formula C17H21ClF2N4O2 and a molecular weight of 386.83 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate
PubChem CID155154614
Molecular FormulaC17H21ClF2N4O2
Molecular Weight386.83 g/mol
Exact Mass386.13
IUPAC Nametert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(c2nc3ccc(Cl)cc3[nH]2)CCC1(F)F
InChIInChI=1S/C17H21ClF2N4O2/c1-16(2,3)26-15(25)23-13-9-24(7-6-17(13,19)20)14-21-11-5-4-10(18)8-12(11)22-14/h4-5,8,13H,6-7,9H2,1-3H3,(H,21,22)(H,23,25)/t13-/m1/s1
InChIKeyLMVWJUWXKUIVPT-CYBMUJFWSA-N
XLogP3.95
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate
CID 160905501
tert-butyl N-[1-(3-amino-4-pyridinyl)-4,4-difluoropiperidin-3-yl]carbamate
CID 77419826
tert-butyl N-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632087
tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632096
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92876600
1-(6-chloro-1H-benzimidazol-2-yl)-N-(4-phenylbutan-2-yl)piperidine-4-carboxamide
CID 46359054
tert-butyl N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]carbamate
CID 67048287
tert-butyl N-[(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamate
CID 155154580
1-(6-chloro-1H-benzimidazol-2-yl)-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide
CID 46359077
tert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate
CID 164543157
tert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate
CID 58720115
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 92876664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate (CID 155154614) is tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(c2nc3ccc(Cl)cc3[nH]2)CCC1(F)F.
What is the InChIKey of tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate?
The InChIKey is LMVWJUWXKUIVPT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21ClF2N4O2/c1-16(2,3)26-15(25)23-13-9-24(7-6-17(13,19)20)14-21-11-5-4-10(18)8-12(11)22-14/h4-5,8,13H,6-7,9H2,1-3H3,(H,21,22)(H,23,25)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate has a molecular weight of 386.83 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 155154614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).