N-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide

C20H25F3N2O3 — CID 86962107

IUPACN-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCCC(NC(=O)/C=C/c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C20H25F3N2O3/c1-13(2)24-19(27)15-7-5-8-16(12-15)25-18(26)11-10-14-6-3-4-9-17(14)28-20(21,22)23/h3-4,6,9-11,13,15-16H,5,7-8,12H2,1-2H3,(H,24,27)(H,25,26)/b11-10+
InChIKeyLBRVGTMTPLDZJO-ZHACJKMWSA-N
MW398.43 g/mol
LogP3.80
Rot. Bonds6

About N-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide

N-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide (PubChem CID 86962107) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is N-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide
PubChem CID86962107
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC NameN-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCCC(NC(=O)/C=C/c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C20H25F3N2O3/c1-13(2)24-19(27)15-7-5-8-16(12-15)25-18(26)11-10-14-6-3-4-9-17(14)28-20(21,22)23/h3-4,6,9-11,13,15-16H,5,7-8,12H2,1-2H3,(H,24,27)(H,25,26)/b11-10+
InChIKeyLBRVGTMTPLDZJO-ZHACJKMWSA-N
XLogP3.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46468236
(E)-N-[2-(propan-2-ylcarbamoylamino)phenyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 60555480
(E)-N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 9214408
N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 73010718
(Z)-N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 97305713
(E)-3-(2-butoxyphenyl)-N-cyclododecylprop-2-enamide
CID 19201438
2-[4-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]phenoxy]propanoic acid
CID 24561718
trans-(1R,3R)-3-(2,3-dihydro-1H-inden-2-ylamino)-N-propan-2-ylcyclohexane-1-carboxamide
CID 97232196
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 55748515
4-phenyl-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide
CID 86961225
(E)-3-(2-methoxyphenyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enamide
CID 108933036
(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 110026560

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide (CID 86962107) is N-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide is CC(C)NC(=O)C1CCCC(NC(=O)/C=C/c2ccccc2OC(F)(F)F)C1.
What is the InChIKey of N-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide?
The InChIKey is LBRVGTMTPLDZJO-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H25F3N2O3/c1-13(2)24-19(27)15-7-5-8-16(12-15)25-18(26)11-10-14-6-3-4-9-17(14)28-20(21,22)23/h3-4,6,9-11,13,15-16H,5,7-8,12H2,1-2H3,(H,24,27)(H,25,26)/b11-10+.
What are the key properties of N-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide?
N-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 86962107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).