N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide

C26H36F3N5O3 — CID 58355278

IUPACN-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide
SMILESCC(C)CN(C(=O)c1nc2ccccc2n1CCCC(F)(F)F)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C26H36F3N5O3/c1-18(2)17-34(20-14-19(15-30-16-20)24(35)32-10-12-37-13-11-32)25(36)23-31-21-6-3-4-7-22(21)33(23)9-5-8-26(27,28)29/h3-4,6-7,18-20,30H,5,8-17H2,1-2H3/t19-,20+/m1/s1
InChIKeyWAMGKXKWKNZBLJ-UXHICEINSA-N
MW523.60 g/mol
LogP3.31
Rot. Bonds8

About N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide

N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide (PubChem CID 58355278) has the molecular formula C26H36F3N5O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide
PubChem CID58355278
Molecular FormulaC26H36F3N5O3
Molecular Weight523.60 g/mol
Exact Mass523.28
IUPAC NameN-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide
SMILESCC(C)CN(C(=O)c1nc2ccccc2n1CCCC(F)(F)F)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C26H36F3N5O3/c1-18(2)17-34(20-14-19(15-30-16-20)24(35)32-10-12-37-13-11-32)25(36)23-31-21-6-3-4-7-22(21)33(23)9-5-8-26(27,28)29/h3-4,6-7,18-20,30H,5,8-17H2,1-2H3/t19-,20+/m1/s1
InChIKeyWAMGKXKWKNZBLJ-UXHICEINSA-N
XLogP3.31
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide?
The IUPAC name of N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide (CID 58355278) is N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide is CC(C)CN(C(=O)c1nc2ccccc2n1CCCC(F)(F)F)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.
What is the InChIKey of N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide?
The InChIKey is WAMGKXKWKNZBLJ-UXHICEINSA-N. The full InChI is InChI=1S/C26H36F3N5O3/c1-18(2)17-34(20-14-19(15-30-16-20)24(35)32-10-12-37-13-11-32)25(36)23-31-21-6-3-4-7-22(21)33(23)9-5-8-26(27,28)29/h3-4,6-7,18-20,30H,5,8-17H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide?
N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-(4,4,4-trifluorobutyl)benzimidazole-2-carboxamide is sourced from PubChem (CID 58355278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).