3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile

C29H30F3N5O — CID 89085440

IUPAC3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=c1/cc(C2C=C(C#N)C=CC2)cc(NC2CCN(C(=O)C3CC=CN=C3C(F)(F)F)CC2)/c1=C/N
InChIInChI=1S/C29H30F3N5O/c1-2-5-21-15-22(20-7-3-6-19(14-20)17-33)16-26(25(21)18-34)36-23-9-12-37(13-10-23)28(38)24-8-4-11-35-27(24)29(30,31)32/h2-6,11,14-16,18,20,23-24,36H,1,7-10,12-13,34H2/b21-5-,25-18+
InChIKeyRDPPMGOSCGORQZ-HDGXRPENSA-N
MW521.59 g/mol
LogP3.78
Rot. Bonds5

About 3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile

3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 89085440) has the molecular formula C29H30F3N5O and a molecular weight of 521.59 g/mol. Its IUPAC name is 3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID89085440
Molecular FormulaC29H30F3N5O
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Name3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=c1/cc(C2C=C(C#N)C=CC2)cc(NC2CCN(C(=O)C3CC=CN=C3C(F)(F)F)CC2)/c1=C/N
InChIInChI=1S/C29H30F3N5O/c1-2-5-21-15-22(20-7-3-6-19(14-20)17-33)16-26(25(21)18-34)36-23-9-12-37(13-10-23)28(38)24-8-4-11-35-27(24)29(30,31)32/h2-6,11,14-16,18,20,23-24,36H,1,7-10,12-13,34H2/b21-5-,25-18+
InChIKeyRDPPMGOSCGORQZ-HDGXRPENSA-N
XLogP3.78
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 89085440) is 3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile is C=C/C=c1/cc(C2C=C(C#N)C=CC2)cc(NC2CCN(C(=O)C3CC=CN=C3C(F)(F)F)CC2)/c1=C/N.
What is the InChIKey of 3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is RDPPMGOSCGORQZ-HDGXRPENSA-N. The full InChI is InChI=1S/C29H30F3N5O/c1-2-5-21-15-22(20-7-3-6-19(14-20)17-33)16-26(25(21)18-34)36-23-9-12-37(13-10-23)28(38)24-8-4-11-35-27(24)29(30,31)32/h2-6,11,14-16,18,20,23-24,36H,1,7-10,12-13,34H2/b21-5-,25-18+.
What are the key properties of 3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 521.59 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 89085440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).