(E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide

C29H29F3N4O3 — CID 171681401

IUPAC(E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide
SMILESCn1c(C(=O)N2CCC(c3ccc(NC(=O)/C=C/C(=O)NCc4ccccc4)cc3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C29H29F3N4O3/c1-35-24(11-12-25(35)29(30,31)32)28(39)36-17-15-22(16-18-36)21-7-9-23(10-8-21)34-27(38)14-13-26(37)33-19-20-5-3-2-4-6-20/h2-14,22H,15-19H2,1H3,(H,33,37)(H,34,38)/b14-13+
InChIKeySAHCEGGQBIVXOA-BUHFOSPRSA-N
MW538.57 g/mol
LogP4.87
Rot. Bonds7

About (E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide

(E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide (PubChem CID 171681401) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is (E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide.

Molecular Properties

Compound Name(E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide
PubChem CID171681401
Molecular FormulaC29H29F3N4O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC Name(E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide
SMILESCn1c(C(=O)N2CCC(c3ccc(NC(=O)/C=C/C(=O)NCc4ccccc4)cc3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C29H29F3N4O3/c1-35-24(11-12-25(35)29(30,31)32)28(39)36-17-15-22(16-18-36)21-7-9-23(10-8-21)34-27(38)14-13-26(37)33-19-20-5-3-2-4-6-20/h2-14,22H,15-19H2,1H3,(H,33,37)(H,34,38)/b14-13+
InChIKeySAHCEGGQBIVXOA-BUHFOSPRSA-N
XLogP4.87
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide
CID 171684899
(E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide
CID 171699009
N-[4-[4-[benzyl(methyl)amino]piperidine-1-carbonyl]phenyl]-3-methoxyprop-2-enamide
CID 54218707
N-methyl-N-[2-[4-[1-[2-methyl-3-(trifluoromethyl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzamide
CID 171678314
1-benzyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 39581113
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]-3-phenylurea
CID 154839225
1-methyl-N-[4-[1-(7-methylimidazo[1,2-a]pyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 171698401
4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid
CID 174620569
(E)-N-benzyl-3-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enamide
CID 10478171
(2Z,4Z)-N,N'-dibenzylhexa-2,4-dienediamide
CID 102438932

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide?
The IUPAC name of (E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide (CID 171681401) is (E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide.
What is the SMILES notation for (E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide?
The canonical SMILES for (E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide is Cn1c(C(=O)N2CCC(c3ccc(NC(=O)/C=C/C(=O)NCc4ccccc4)cc3)CC2)ccc1C(F)(F)F.
What is the InChIKey of (E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide?
The InChIKey is SAHCEGGQBIVXOA-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-35-24(11-12-25(35)29(30,31)32)28(39)36-17-15-22(16-18-36)21-7-9-23(10-8-21)34-27(38)14-13-26(37)33-19-20-5-3-2-4-6-20/h2-14,22H,15-19H2,1H3,(H,33,37)(H,34,38)/b14-13+.
What are the key properties of (E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide?
(E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide has a molecular weight of 538.57 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide is sourced from PubChem (CID 171681401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).