[1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C32H32F3N5O — CID 177142428

IUPAC[1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESCCC(F)n1c(C2CCN(C(=O)c3ccc4c(c3)c(C)nn4-c3cccc(C(C)(F)F)c3)CC2)nc2ccccc21
InChIInChI=1S/C32H32F3N5O/c1-4-29(33)39-28-11-6-5-10-26(28)36-30(39)21-14-16-38(17-15-21)31(41)22-12-13-27-25(18-22)20(2)37-40(27)24-9-7-8-23(19-24)32(3,34)35/h5-13,18-19,21,29H,4,14-17H2,1-3H3
InChIKeyIJKNDSMDFGNIMP-UHFFFAOYSA-N
MW559.64 g/mol
LogP7.69
Rot. Bonds6

About [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 177142428) has the molecular formula C32H32F3N5O and a molecular weight of 559.64 g/mol. Its IUPAC name is [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID177142428
Molecular FormulaC32H32F3N5O
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC Name[1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILESCCC(F)n1c(C2CCN(C(=O)c3ccc4c(c3)c(C)nn4-c3cccc(C(C)(F)F)c3)CC2)nc2ccccc21
InChIInChI=1S/C32H32F3N5O/c1-4-29(33)39-28-11-6-5-10-26(28)36-30(39)21-14-16-38(17-15-21)31(41)22-12-13-27-25(18-22)20(2)37-40(27)24-9-7-8-23(19-24)32(3,34)35/h5-13,18-19,21,29H,4,14-17H2,1-3H3
InChIKeyIJKNDSMDFGNIMP-UHFFFAOYSA-N
XLogP7.69
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 177142941
[4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 177142809
[4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 177143009
[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone
CID 177142831
[3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 177142903
[4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 177142771
[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]methanone
CID 159919309
[3-[3-[(E)-1,1-difluorobut-2-enyl]phenyl]-1-(2,2-difluoroethyl)-5-fluoroindazol-6-yl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 177143097
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne
CID 177143315
[4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 177142307
ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone
CID 177142709
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane
CID 177142480

Frequently Asked Questions

What is the IUPAC name of [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 177142428) is [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is CCC(F)n1c(C2CCN(C(=O)c3ccc4c(c3)c(C)nn4-c3cccc(C(C)(F)F)c3)CC2)nc2ccccc21.
What is the InChIKey of [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is IJKNDSMDFGNIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O/c1-4-29(33)39-28-11-6-5-10-26(28)36-30(39)21-14-16-38(17-15-21)31(41)22-12-13-27-25(18-22)20(2)37-40(27)24-9-7-8-23(19-24)32(3,34)35/h5-13,18-19,21,29H,4,14-17H2,1-3H3.
What are the key properties of [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
[1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 559.64 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177142428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).