[4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone

C40H46F2N2O — CID 177143037

IUPAC[4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone
SMILESC=C(C)C/C=C(/c1cccc(C(C)F)c1)c1ccc(C(=O)N2CCC(/C(=N/c3ccccc3C)C(=C)CC(C)F)CC2)cc1C
InChIInChI=1S/C40H46F2N2O/c1-26(2)15-17-37(34-13-10-12-33(25-34)31(7)42)36-18-16-35(24-28(36)4)40(45)44-21-19-32(20-22-44)39(29(5)23-30(6)41)43-38-14-9-8-11-27(38)3/h8-14,16-18,24-25,30-32H,1,5,15,19-23H2,2-4,6-7H3/b37-17-,43-39+
InChIKeyKJJWUXOCBFLZEN-JHSCIXHTSA-N
MW608.82 g/mol
LogP10.66
Rot. Bonds11

About [4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone

[4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone (PubChem CID 177143037) has the molecular formula C40H46F2N2O and a molecular weight of 608.82 g/mol. Its IUPAC name is [4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone
PubChem CID177143037
Molecular FormulaC40H46F2N2O
Molecular Weight608.82 g/mol
Exact Mass608.36
IUPAC Name[4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone
SMILESC=C(C)C/C=C(/c1cccc(C(C)F)c1)c1ccc(C(=O)N2CCC(/C(=N/c3ccccc3C)C(=C)CC(C)F)CC2)cc1C
InChIInChI=1S/C40H46F2N2O/c1-26(2)15-17-37(34-13-10-12-33(25-34)31(7)42)36-18-16-35(24-28(36)4)40(45)44-21-19-32(20-22-44)39(29(5)23-30(6)41)43-38-14-9-8-11-27(38)3/h8-14,16-18,24-25,30-32H,1,5,15,19-23H2,2-4,6-7H3/b37-17-,43-39+
InChIKeyKJJWUXOCBFLZEN-JHSCIXHTSA-N
XLogP10.66
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.82
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[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-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone
CID 177142675
[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-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone
CID 177142368
CID 177143271
CID 177143271
[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]-[4-[(Z)-1-(3-hydroxyphenyl)prop-1-enyl]-3-methylphenyl]methanone
CID 177142870
2-ethanimidoyl-4-[1-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-yl]oxy-N-(3-fluorophenyl)aniline
CID 177142430
N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen
CID 177143031
ethane;[4-[(Z)-1-(3-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethyl]piperidin-1-yl]methanone
CID 177142384
4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 113003765
(3-methylazetidin-1-yl)-(3-propan-2-ylphenyl)methanone
CID 176864496
[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone
CID 177143249

Frequently Asked Questions

What is the IUPAC name of [4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone?
The IUPAC name of [4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone (CID 177143037) is [4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone is C=C(C)C/C=C(/c1cccc(C(C)F)c1)c1ccc(C(=O)N2CCC(/C(=N/c3ccccc3C)C(=C)CC(C)F)CC2)cc1C.
What is the InChIKey of [4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone?
The InChIKey is KJJWUXOCBFLZEN-JHSCIXHTSA-N. The full InChI is InChI=1S/C40H46F2N2O/c1-26(2)15-17-37(34-13-10-12-33(25-34)31(7)42)36-18-16-35(24-28(36)4)40(45)44-21-19-32(20-22-44)39(29(5)23-30(6)41)43-38-14-9-8-11-27(38)3/h8-14,16-18,24-25,30-32H,1,5,15,19-23H2,2-4,6-7H3/b37-17-,43-39+.
What are the key properties of [4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone?
[4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone has a molecular weight of 608.82 g/mol, XLogP of 10.66, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1Z)-1-[3-(1-fluoroethyl)phenyl]-4-methylpenta-1,4-dienyl]-3-methylphenyl]-[4-[C-(4-fluoropent-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone is sourced from PubChem (CID 177143037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).