tert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate

C23H33F2N5O2 — CID 170944985

IUPACtert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@@H]1CCCN(c2c(N)ccc3c2nc(C(F)F)n3C2CC2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33F2N5O2/c1-23(2,3)32-22(31)28(4)12-14-6-5-11-29(13-14)19-16(26)9-10-17-18(19)27-21(20(24)25)30(17)15-7-8-15/h9-10,14-15,20H,5-8,11-13,26H2,1-4H3/t14-/m0/s1
InChIKeyCVFQZJWXJRMJEK-AWEZNQCLSA-N
MW449.55 g/mol
LogP4.97
Rot. Bonds5

About tert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 170944985) has the molecular formula C23H33F2N5O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate
PubChem CID170944985
Molecular FormulaC23H33F2N5O2
Molecular Weight449.55 g/mol
Exact Mass449.26
IUPAC Nametert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@@H]1CCCN(c2c(N)ccc3c2nc(C(F)F)n3C2CC2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33F2N5O2/c1-23(2,3)32-22(31)28(4)12-14-6-5-11-29(13-14)19-16(26)9-10-17-18(19)27-21(20(24)25)30(17)15-7-8-15/h9-10,14-15,20H,5-8,11-13,26H2,1-4H3/t14-/m0/s1
InChIKeyCVFQZJWXJRMJEK-AWEZNQCLSA-N
XLogP4.97
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate (CID 170944985) is tert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate is CN(C[C@@H]1CCCN(c2c(N)ccc3c2nc(C(F)F)n3C2CC2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is CVFQZJWXJRMJEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H33F2N5O2/c1-23(2,3)32-22(31)28(4)12-14-6-5-11-29(13-14)19-16(26)9-10-17-18(19)27-21(20(24)25)30(17)15-7-8-15/h9-10,14-15,20H,5-8,11-13,26H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 449.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[5-amino-1-cyclopropyl-2-(difluoromethyl)benzimidazol-4-yl]piperidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 170944985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).