N-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide

C22H33ClN4O — CID 91607587

IUPACN-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide
SMILESCC(C)CN(C(=O)c1nc2c(Cl)cccc2[nH]1)[C@H]1C[C@@H](C)CN(C(C)(C)C)C1
InChIInChI=1S/C22H33ClN4O/c1-14(2)11-27(16-10-15(3)12-26(13-16)22(4,5)6)21(28)20-24-18-9-7-8-17(23)19(18)25-20/h7-9,14-16H,10-13H2,1-6H3,(H,24,25)/t15-,16+/m1/s1
InChIKeyBNMIHZUZFYJDPS-CVEARBPZSA-N
MW404.99 g/mol
LogP4.82
Rot. Bonds4

About N-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide

N-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide (PubChem CID 91607587) has the molecular formula C22H33ClN4O and a molecular weight of 404.99 g/mol. Its IUPAC name is N-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide
PubChem CID91607587
Molecular FormulaC22H33ClN4O
Molecular Weight404.99 g/mol
Exact Mass404.23
IUPAC NameN-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide
SMILESCC(C)CN(C(=O)c1nc2c(Cl)cccc2[nH]1)[C@H]1C[C@@H](C)CN(C(C)(C)C)C1
InChIInChI=1S/C22H33ClN4O/c1-14(2)11-27(16-10-15(3)12-26(13-16)22(4,5)6)21(28)20-24-18-9-7-8-17(23)19(18)25-20/h7-9,14-16H,10-13H2,1-6H3,(H,24,25)/t15-,16+/m1/s1
InChIKeyBNMIHZUZFYJDPS-CVEARBPZSA-N
XLogP4.82
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.99
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide (CID 91607587) is N-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide is CC(C)CN(C(=O)c1nc2c(Cl)cccc2[nH]1)[C@H]1C[C@@H](C)CN(C(C)(C)C)C1.
What is the InChIKey of N-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide?
The InChIKey is BNMIHZUZFYJDPS-CVEARBPZSA-N. The full InChI is InChI=1S/C22H33ClN4O/c1-14(2)11-27(16-10-15(3)12-26(13-16)22(4,5)6)21(28)20-24-18-9-7-8-17(23)19(18)25-20/h7-9,14-16H,10-13H2,1-6H3,(H,24,25)/t15-,16+/m1/s1.
What are the key properties of N-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide?
N-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide has a molecular weight of 404.99 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-1-tert-butyl-5-methylpiperidin-3-yl]-4-chloro-N-(2-methylpropyl)-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 91607587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).