2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride

C34H35F4N3 — CID 134555673

IUPAC2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc(CNC/C=C/C(=C)N3CCCC3)cc2)ccc1C
InChIInChI=1S/C34H35F4N3/c1-24-12-15-29(21-30(24)33(35)39)32(31(22-34(36,37)38)27-10-4-3-5-11-27)28-16-13-26(14-17-28)23-40-18-8-9-25(2)41-19-6-7-20-41/h3-5,8-17,21,39-40H,2,6-7,18-20,22-23H2,1H3/b9-8+,32-31+,39-33-
InChIKeyGPWCPUJXPICMFK-WSKGAIRUSA-N
MW561.67 g/mol
LogP8.46
Rot. Bonds11

About 2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride

2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride (PubChem CID 134555673) has the molecular formula C34H35F4N3 and a molecular weight of 561.67 g/mol. Its IUPAC name is 2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride.

Molecular Properties

Compound Name2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride
PubChem CID134555673
Molecular FormulaC34H35F4N3
Molecular Weight561.67 g/mol
Exact Mass561.28
IUPAC Name2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc(CNC/C=C/C(=C)N3CCCC3)cc2)ccc1C
InChIInChI=1S/C34H35F4N3/c1-24-12-15-29(21-30(24)33(35)39)32(31(22-34(36,37)38)27-10-4-3-5-11-27)28-16-13-26(14-17-28)23-40-18-8-9-25(2)41-19-6-7-20-41/h3-5,8-17,21,39-40H,2,6-7,18-20,22-23H2,1H3/b9-8+,32-31+,39-33-
InChIKeyGPWCPUJXPICMFK-WSKGAIRUSA-N
XLogP8.46
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-N-[[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]ethanamine
CID 22391575
(1R)-1-phenyl-N-[[4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]ethanamine
CID 60010497
(1R)-2-N-methyl-1-N-[(1S)-1-(2-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine
CID 70293486
(1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
CID 70294377
(1R,2S)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-pyrrolidin-1-ylcyclohexan-1-amine
CID 88060965
N-methyl-3-phenyl-N-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-en-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-amine
CID 89178485
N-[1-[4-[2-(2,4-difluorophenyl)ethyl]-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-phenylpropan-1-amine
CID 89286011
(Z)-N'-[1-[2-ethenyl-3-[(Z)-prop-1-enyl]-1H-inden-5-yl]propyl]-1,2-bis(4-fluorophenyl)ethene-1,2-diamine
CID 89358743
(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine
CID 90322387
(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]propane-1,2-diamine
CID 118940943
(1Z,3E)-N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2H-pyridin-4-yl]penta-1,3-dien-1-amine
CID 124200396
4-[2-Tert-butyl-6-[2-methyl-2-[2-pyrrolidin-2-yl-4-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]-1-methylpiperidine
CID 126626551

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride?
The IUPAC name of 2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride (CID 134555673) is 2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride.
What is the SMILES notation for 2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride?
The canonical SMILES for 2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc(CNC/C=C/C(=C)N3CCCC3)cc2)ccc1C.
What is the InChIKey of 2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride?
The InChIKey is GPWCPUJXPICMFK-WSKGAIRUSA-N. The full InChI is InChI=1S/C34H35F4N3/c1-24-12-15-29(21-30(24)33(35)39)32(31(22-34(36,37)38)27-10-4-3-5-11-27)28-16-13-26(14-17-28)23-40-18-8-9-25(2)41-19-6-7-20-41/h3-5,8-17,21,39-40H,2,6-7,18-20,22-23H2,1H3/b9-8+,32-31+,39-33-.
What are the key properties of 2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride?
2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride has a molecular weight of 561.67 g/mol, XLogP of 8.46, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(E)-4,4,4-trifluoro-2-phenyl-1-[4-[[[(2E)-4-pyrrolidin-1-ylpenta-2,4-dienyl]amino]methyl]phenyl]but-1-enyl]benzenecarboximidoyl fluoride is sourced from PubChem (CID 134555673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).