4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline

C32H36F2N4 — CID 177142761

IUPAC4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline
SMILESCC/C=C(\C)c1cc(CN2CCC(c3nc4ccccc4n3C(C)F)CC2)ccc1Nc1ccccc1F
InChIInChI=1S/C32H36F2N4/c1-4-9-22(2)26-20-24(14-15-28(26)35-29-11-6-5-10-27(29)34)21-37-18-16-25(17-19-37)32-36-30-12-7-8-13-31(30)38(32)23(3)33/h5-15,20,23,25,35H,4,16-19,21H2,1-3H3/b22-9+
InChIKeyWFBACFAKEYVBNL-LSFURLLWSA-N
MW514.66 g/mol
LogP8.60
Rot. Bonds8

About 4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline

4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline (PubChem CID 177142761) has the molecular formula C32H36F2N4 and a molecular weight of 514.66 g/mol. Its IUPAC name is 4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline.

Molecular Properties

Compound Name4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline
PubChem CID177142761
Molecular FormulaC32H36F2N4
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline
SMILESCC/C=C(\C)c1cc(CN2CCC(c3nc4ccccc4n3C(C)F)CC2)ccc1Nc1ccccc1F
InChIInChI=1S/C32H36F2N4/c1-4-9-22(2)26-20-24(14-15-28(26)35-29-11-6-5-10-27(29)34)21-37-18-16-25(17-19-37)32-36-30-12-7-8-13-31(30)38(32)23(3)33/h5-15,20,23,25,35H,4,16-19,21H2,1-3H3/b22-9+
InChIKeyWFBACFAKEYVBNL-LSFURLLWSA-N
XLogP8.60
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline?
The IUPAC name of 4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline (CID 177142761) is 4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline.
What is the SMILES notation for 4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline?
The canonical SMILES for 4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline is CC/C=C(\C)c1cc(CN2CCC(c3nc4ccccc4n3C(C)F)CC2)ccc1Nc1ccccc1F.
What is the InChIKey of 4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline?
The InChIKey is WFBACFAKEYVBNL-LSFURLLWSA-N. The full InChI is InChI=1S/C32H36F2N4/c1-4-9-22(2)26-20-24(14-15-28(26)35-29-11-6-5-10-27(29)34)21-37-18-16-25(17-19-37)32-36-30-12-7-8-13-31(30)38(32)23(3)33/h5-15,20,23,25,35H,4,16-19,21H2,1-3H3/b22-9+.
What are the key properties of 4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline?
4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline has a molecular weight of 514.66 g/mol, XLogP of 8.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-N-(2-fluorophenyl)-2-[(E)-pent-2-en-2-yl]aniline is sourced from PubChem (CID 177142761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).