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

C43H52FN3O — CID 177142384

IUPACethane;[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
SMILESC/C=C/c1cc(C(=O)N2CCC(C(C)N(c3ccccc3C)C(C)c3ccccn3)CC2)ccc1/C(=C\CC)c1cccc(F)c1.CC
InChIInChI=1S/C41H46FN3O.C2H6/c1-6-13-33-27-35(20-21-38(33)37(14-7-2)34-16-12-17-36(42)28-34)41(46)44-25-22-32(23-26-44)30(4)45(40-19-9-8-15-29(40)3)31(5)39-18-10-11-24-43-39;1-2/h6,8-21,24,27-28,30-32H,7,22-23,25-26H2,1-5H3;1-2H3/b13-6+,37-14-;
InChIKeyWTVRAFPBFDDQEL-NRNOBULCSA-N
MW645.91 g/mol
LogP10.94
Rot. Bonds10

About 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

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 (PubChem CID 177142384) has the molecular formula C43H52FN3O and a molecular weight of 645.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;[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
PubChem CID177142384
Molecular FormulaC43H52FN3O
Molecular Weight645.91 g/mol
Exact Mass645.41
IUPAC Nameethane;[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
SMILESC/C=C/c1cc(C(=O)N2CCC(C(C)N(c3ccccc3C)C(C)c3ccccn3)CC2)ccc1/C(=C\CC)c1cccc(F)c1.CC
InChIInChI=1S/C41H46FN3O.C2H6/c1-6-13-33-27-35(20-21-38(33)37(14-7-2)34-16-12-17-36(42)28-34)41(46)44-25-22-32(23-26-44)30(4)45(40-19-9-8-15-29(40)3)31(5)39-18-10-11-24-43-39;1-2/h6,8-21,24,27-28,30-32H,7,22-23,25-26H2,1-5H3;1-2H3/b13-6+,37-14-;
InChIKeyWTVRAFPBFDDQEL-NRNOBULCSA-N
XLogP10.94
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.91
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

[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
[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone
CID 177142354
CID 177143271
CID 177143271
2H-benzotriazol-5-yl-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]methanone
CID 99937481
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-2-methylbenzamide
CID 46019114
[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone
CID 177142368
[3-(3-hydroxyphenyl)phenyl]-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]methanone
CID 119062941
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93199454
[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone
CID 177143249
N-[2-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide
CID 30855292
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196660
N-[2-(butan-2-ylamino)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 46019147

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/c1cc(C(=O)N2CCC(C(C)N(c3ccccc3C)C(C)c3ccccn3)CC2)ccc1/C(=C\CC)c1cccc(F)c1.CC.
What is the InChIKey of 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?
The InChIKey is WTVRAFPBFDDQEL-NRNOBULCSA-N. The full InChI is InChI=1S/C41H46FN3O.C2H6/c1-6-13-33-27-35(20-21-38(33)37(14-7-2)34-16-12-17-36(42)28-34)41(46)44-25-22-32(23-26-44)30(4)45(40-19-9-8-15-29(40)3)31(5)39-18-10-11-24-43-39;1-2/h6,8-21,24,27-28,30-32H,7,22-23,25-26H2,1-5H3;1-2H3/b13-6+,37-14-;.
What are the key properties of 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?
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 has a molecular weight of 645.91 g/mol, XLogP of 10.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177142384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).