(E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

C32H38F3N3O — CID 155532060

IUPAC(E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C32H38F3N3O/c1-25(2)38(21-18-27-9-6-11-30(22-27)32(33,34)35)24-29-14-12-26(13-15-29)8-4-3-5-20-37-31(39)17-16-28-10-7-19-36-23-28/h6-7,9-17,19,22-23,25H,3-5,8,18,20-21,24H2,1-2H3,(H,37,39)/b17-16+
InChIKeyQFVVZSFFNIYPPV-WUKNDPDISA-N
MW537.67 g/mol
LogP7.10
Rot. Bonds14

About (E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 155532060) has the molecular formula C32H38F3N3O and a molecular weight of 537.67 g/mol. Its IUPAC name is (E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID155532060
Molecular FormulaC32H38F3N3O
Molecular Weight537.67 g/mol
Exact Mass537.30
IUPAC Name(E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C32H38F3N3O/c1-25(2)38(21-18-27-9-6-11-30(22-27)32(33,34)35)24-29-14-12-26(13-15-29)8-4-3-5-20-37-31(39)17-16-28-10-7-19-36-23-28/h6-7,9-17,19,22-23,25H,3-5,8,18,20-21,24H2,1-2H3,(H,37,39)/b17-16+
InChIKeyQFVVZSFFNIYPPV-WUKNDPDISA-N
XLogP7.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tagorizine
CID 6436051
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(pyridin-4-yl)phenyl]phenyl}ethyl]amino}pentanamide
CID 23648309
N-(3,3-diphenylpropyl)pyridine-4-carboxamide
CID 5193384
(S)-N-(1-(Pyridin-2-YL)ethyl)-5-(4-(trifluoromethyl)phenyl)-2-naphthamide
CID 146909371
Nicofetamide
CID 3033975
N-(4''-Isonicotinoylbiphenyl-3-yl)acetamide
CID 46901613
Cathepsin Inhibitor, Column 2 Row 1
CID 71463525
Cathepsin Inhibitor, Column 2 Row 3
CID 71463527
(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(pyridin-4-yl)phenyl]phenyl}pentanamide
CID 11731743
N-tert-butyl-4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxamide
CID 56672789
N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]pyridine-4-carboxamide;hydrochloride
CID 127027746
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride
CID 127042282

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (CID 155532060) is (E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is CC(C)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is QFVVZSFFNIYPPV-WUKNDPDISA-N. The full InChI is InChI=1S/C32H38F3N3O/c1-25(2)38(21-18-27-9-6-11-30(22-27)32(33,34)35)24-29-14-12-26(13-15-29)8-4-3-5-20-37-31(39)17-16-28-10-7-19-36-23-28/h6-7,9-17,19,22-23,25H,3-5,8,18,20-21,24H2,1-2H3,(H,37,39)/b17-16+.
What are the key properties of (E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 537.67 g/mol, XLogP of 7.10, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 155532060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).