(E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide

C24H26F3NOS — CID 11676406

IUPAC(E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)c1ccccc1Sc1ccc(/C=C/C(=O)NC2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C24H26F3NOS/c1-16(2)19-9-5-6-10-21(19)30-22-13-11-17(15-20(22)24(25,26)27)12-14-23(29)28-18-7-3-4-8-18/h5-6,9-16,18H,3-4,7-8H2,1-2H3,(H,28,29)/b14-12+
InChIKeyFQQYTXORBSOVEU-WYMLVPIESA-N
MW433.54 g/mol
LogP7.05
Rot. Bonds6

About (E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 11676406) has the molecular formula C24H26F3NOS and a molecular weight of 433.54 g/mol. Its IUPAC name is (E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID11676406
Molecular FormulaC24H26F3NOS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC Name(E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)c1ccccc1Sc1ccc(/C=C/C(=O)NC2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C24H26F3NOS/c1-16(2)19-9-5-6-10-21(19)30-22-13-11-17(15-20(22)24(25,26)27)12-14-23(29)28-18-7-3-4-8-18/h5-6,9-16,18H,3-4,7-8H2,1-2H3,(H,28,29)/b14-12+
InChIKeyFQQYTXORBSOVEU-WYMLVPIESA-N
XLogP7.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.54
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-cyclooctyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6267818
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 86932537
(E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 59066667
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
(E)-N-(6-methyl-2-pyridinyl)-3-[4-[4-[(E)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 142650934
1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 54161541
(E)-3-(4-tert-butylphenyl)-N-cyclohexylprop-2-enamide
CID 1322783
(E)-3-(3-bromophenyl)-N-cyclooctylprop-2-enamide
CID 2684563
(E)-N-cyclododecyl-3-(3-methoxyphenyl)prop-2-enamide
CID 27396979
4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
(E)-3-(3-amino-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
CID 39390754

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide (CID 11676406) is (E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide is CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)NC2CCCC2)cc1C(F)(F)F.
What is the InChIKey of (E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is FQQYTXORBSOVEU-WYMLVPIESA-N. The full InChI is InChI=1S/C24H26F3NOS/c1-16(2)19-9-5-6-10-21(19)30-22-13-11-17(15-20(22)24(25,26)27)12-14-23(29)28-18-7-3-4-8-18/h5-6,9-16,18H,3-4,7-8H2,1-2H3,(H,28,29)/b14-12+.
What are the key properties of (E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 433.54 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 11676406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).