[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone

C28H40F2N4O — CID 24872347

IUPAC[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCC(NCC4CC4)CC3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C28H40F2N4O/c1-27(2,3)26-32-23-16-21(25(35)33-14-10-22(11-15-33)31-17-19-4-5-19)6-7-24(23)34(26)18-20-8-12-28(29,30)13-9-20/h6-7,16,19-20,22,31H,4-5,8-15,17-18H2,1-3H3
InChIKeyRZISQOYGBYPNED-UHFFFAOYSA-N
MW486.65 g/mol
LogP5.76
Rot. Bonds6

About [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone

[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone (PubChem CID 24872347) has the molecular formula C28H40F2N4O and a molecular weight of 486.65 g/mol. Its IUPAC name is [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
PubChem CID24872347
Molecular FormulaC28H40F2N4O
Molecular Weight486.65 g/mol
Exact Mass486.32
IUPAC Name[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCC(NCC4CC4)CC3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C28H40F2N4O/c1-27(2,3)26-32-23-16-21(25(35)33-14-10-22(11-15-33)31-17-19-4-5-19)6-7-24(23)34(26)18-20-8-12-28(29,30)13-9-20/h6-7,16,19-20,22,31H,4-5,8-15,17-18H2,1-3H3
InChIKeyRZISQOYGBYPNED-UHFFFAOYSA-N
XLogP5.76
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone?
The IUPAC name of [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone (CID 24872347) is [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone?
The canonical SMILES for [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone is CC(C)(C)c1nc2cc(C(=O)N3CCC(NCC4CC4)CC3)ccc2n1CC1CCC(F)(F)CC1.
What is the InChIKey of [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone?
The InChIKey is RZISQOYGBYPNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2N4O/c1-27(2,3)26-32-23-16-21(25(35)33-14-10-22(11-15-33)31-17-19-4-5-19)6-7-24(23)34(26)18-20-8-12-28(29,30)13-9-20/h6-7,16,19-20,22,31H,4-5,8-15,17-18H2,1-3H3.
What are the key properties of [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone?
[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone has a molecular weight of 486.65 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 24872347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).