(E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide

C19H18F2N2O — CID 52666568

IUPAC(E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cc(F)c(N2CCCC2)c(F)c1
InChIInChI=1S/C19H18F2N2O/c20-16-12-15(13-17(21)19(16)23-10-4-5-11-23)22-18(24)9-8-14-6-2-1-3-7-14/h1-3,6-9,12-13H,4-5,10-11H2,(H,22,24)/b9-8+
InChIKeyBQUHUXXTPDTFKZ-CMDGGOBGSA-N
MW328.36 g/mol
LogP4.22
Rot. Bonds4

About (E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide

(E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide (PubChem CID 52666568) has the molecular formula C19H18F2N2O and a molecular weight of 328.36 g/mol. Its IUPAC name is (E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide
PubChem CID52666568
Molecular FormulaC19H18F2N2O
Molecular Weight328.36 g/mol
Exact Mass328.14
IUPAC Name(E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cc(F)c(N2CCCC2)c(F)c1
InChIInChI=1S/C19H18F2N2O/c20-16-12-15(13-17(21)19(16)23-10-4-5-11-23)22-18(24)9-8-14-6-2-1-3-7-14/h1-3,6-9,12-13H,4-5,10-11H2,(H,22,24)/b9-8+
InChIKeyBQUHUXXTPDTFKZ-CMDGGOBGSA-N
XLogP4.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 55835014
3-phenyl-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 1055016
3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76983576
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
(E)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926310
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
(E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17050019
(E)-N-(5-amino-2-fluorophenyl)-3-phenylprop-2-enamide
CID 43600104
N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-yloxyacetamide
CID 51121498
3-(4-chlorophenyl)-N-(3-chloro-2-piperidin-1-ylphenyl)prop-2-enamide
CID 4028317
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide
CID 76856898

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide (CID 52666568) is (E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1cc(F)c(N2CCCC2)c(F)c1.
What is the InChIKey of (E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide?
The InChIKey is BQUHUXXTPDTFKZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H18F2N2O/c20-16-12-15(13-17(21)19(16)23-10-4-5-11-23)22-18(24)9-8-14-6-2-1-3-7-14/h1-3,6-9,12-13H,4-5,10-11H2,(H,22,24)/b9-8+.
What are the key properties of (E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide?
(E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide has a molecular weight of 328.36 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 52666568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).