[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane

C34H38F5N3OS — CID 177142830

IUPAC[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane
SMILESC/C=C(/c1csc(C(F)(F)F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(F)F)CC2)cc1C.CCC(C)C
InChIInChI=1S/C29H26F5N3OS.C5H12/c1-3-21(20-15-25(39-16-20)29(32,33)34)22-9-8-19(14-17(22)2)27(38)36-12-10-18(11-13-36)26-35-23-6-4-5-7-24(23)37(26)28(30)31;1-4-5(2)3/h3-9,14-16,18,28H,10-13H2,1-2H3;5H,4H2,1-3H3/b21-3-;
InChIKeyBXEDAHIXCSPIGK-PZQQISEXSA-N
MW631.75 g/mol
LogP10.34
Rot. Bonds6

About [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane

[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane (PubChem CID 177142830) has the molecular formula C34H38F5N3OS and a molecular weight of 631.75 g/mol. Its IUPAC name is [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane.

Molecular Properties

Compound Name[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane
PubChem CID177142830
Molecular FormulaC34H38F5N3OS
Molecular Weight631.75 g/mol
Exact Mass631.27
IUPAC Name[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane
SMILESC/C=C(/c1csc(C(F)(F)F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(F)F)CC2)cc1C.CCC(C)C
InChIInChI=1S/C29H26F5N3OS.C5H12/c1-3-21(20-15-25(39-16-20)29(32,33)34)22-9-8-19(14-17(22)2)27(38)36-12-10-18(11-13-36)26-35-23-6-4-5-7-24(23)37(26)28(30)31;1-4-5(2)3/h3-9,14-16,18,28H,10-13H2,1-2H3;5H,4H2,1-3H3/b21-3-;
InChIKeyBXEDAHIXCSPIGK-PZQQISEXSA-N
XLogP10.34
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane?
The IUPAC name of [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane (CID 177142830) is [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane.
What is the SMILES notation for [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane?
The canonical SMILES for [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane is C/C=C(/c1csc(C(F)(F)F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(F)F)CC2)cc1C.CCC(C)C.
What is the InChIKey of [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane?
The InChIKey is BXEDAHIXCSPIGK-PZQQISEXSA-N. The full InChI is InChI=1S/C29H26F5N3OS.C5H12/c1-3-21(20-15-25(39-16-20)29(32,33)34)22-9-8-19(14-17(22)2)27(38)36-12-10-18(11-13-36)26-35-23-6-4-5-7-24(23)37(26)28(30)31;1-4-5(2)3/h3-9,14-16,18,28H,10-13H2,1-2H3;5H,4H2,1-3H3/b21-3-;.
What are the key properties of [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane?
[4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane has a molecular weight of 631.75 g/mol, XLogP of 10.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(difluoromethyl)benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(E)-1-[5-(trifluoromethyl)thiophen-3-yl]prop-1-enyl]phenyl]methanone;2-methylbutane is sourced from PubChem (CID 177142830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).