2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol

C27H31ClF3N3O — CID 59135486

IUPAC2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol
SMILESCC(C)(O)c1nc2cc(Cl)ccc2n1C1CCC(NCC2Cc3ccc(C(F)(F)F)cc3C2)CC1
InChIInChI=1S/C27H31ClF3N3O/c1-26(2,35)25-33-23-14-20(28)5-10-24(23)34(25)22-8-6-21(7-9-22)32-15-16-11-17-3-4-19(27(29,30)31)13-18(17)12-16/h3-5,10,13-14,16,21-22,32,35H,6-9,11-12,15H2,1-2H3
InChIKeyHGTXQPAMHYVMBW-UHFFFAOYSA-N
MW506.01 g/mol
LogP6.42
Rot. Bonds5

About 2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol

2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol (PubChem CID 59135486) has the molecular formula C27H31ClF3N3O and a molecular weight of 506.01 g/mol. Its IUPAC name is 2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol
PubChem CID59135486
Molecular FormulaC27H31ClF3N3O
Molecular Weight506.01 g/mol
Exact Mass505.21
IUPAC Name2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol
SMILESCC(C)(O)c1nc2cc(Cl)ccc2n1C1CCC(NCC2Cc3ccc(C(F)(F)F)cc3C2)CC1
InChIInChI=1S/C27H31ClF3N3O/c1-26(2,35)25-33-23-14-20(28)5-10-24(23)34(25)22-8-6-21(7-9-22)32-15-16-11-17-3-4-19(27(29,30)31)13-18(17)12-16/h3-5,10,13-14,16,21-22,32,35H,6-9,11-12,15H2,1-2H3
InChIKeyHGTXQPAMHYVMBW-UHFFFAOYSA-N
XLogP6.42
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.01
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol?
The IUPAC name of 2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol (CID 59135486) is 2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol is CC(C)(O)c1nc2cc(Cl)ccc2n1C1CCC(NCC2Cc3ccc(C(F)(F)F)cc3C2)CC1.
What is the InChIKey of 2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol?
The InChIKey is HGTXQPAMHYVMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N3O/c1-26(2,35)25-33-23-14-20(28)5-10-24(23)34(25)22-8-6-21(7-9-22)32-15-16-11-17-3-4-19(27(29,30)31)13-18(17)12-16/h3-5,10,13-14,16,21-22,32,35H,6-9,11-12,15H2,1-2H3.
What are the key properties of 2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol?
2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol has a molecular weight of 506.01 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-[4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methylamino]cyclohexyl]benzimidazol-2-yl]propan-2-ol is sourced from PubChem (CID 59135486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).