N-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide

C24H20ClF3N2O4 — CID 55782149

IUPACN-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Nc1ccc(NC(=O)C2CCCO2)cc1C(F)(F)F
InChIInChI=1S/C24H20ClF3N2O4/c25-16-4-7-20-15(11-16)10-14(13-34-20)3-8-22(31)30-19-6-5-17(12-18(19)24(26,27)28)29-23(32)21-2-1-9-33-21/h3-8,10-12,21H,1-2,9,13H2,(H,29,32)(H,30,31)/b8-3+
InChIKeyMLTFHJKXMCPUHQ-FPYGCLRLSA-N
MW492.88 g/mol
LogP5.45
Rot. Bonds5

About N-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide

N-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide (PubChem CID 55782149) has the molecular formula C24H20ClF3N2O4 and a molecular weight of 492.88 g/mol. Its IUPAC name is N-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
PubChem CID55782149
Molecular FormulaC24H20ClF3N2O4
Molecular Weight492.88 g/mol
Exact Mass492.11
IUPAC NameN-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Nc1ccc(NC(=O)C2CCCO2)cc1C(F)(F)F
InChIInChI=1S/C24H20ClF3N2O4/c25-16-4-7-20-15(11-16)10-14(13-34-20)3-8-22(31)30-19-6-5-17(12-18(19)24(26,27)28)29-23(32)21-2-1-9-33-21/h3-8,10-12,21H,1-2,9,13H2,(H,29,32)(H,30,31)/b8-3+
InChIKeyMLTFHJKXMCPUHQ-FPYGCLRLSA-N
XLogP5.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 55795367
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 134025055
N-[4-[(5-chloro-2-methoxybenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781948
N-[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]oxolane-2-carboxamide
CID 113036581
(E)-N-(2-acetamido-5-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-enamide
CID 60621212
3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111471268
N-[4-[(2-fluoro-5-methylphenyl)methylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 166247509
N-[4-[(2-chloro-5-nitrobenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781980
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24516163
3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614186
(E)-N-(3-chlorophenyl)-3-(2H-chromen-3-yl)prop-2-enamide
CID 7465060
(E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719417

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide (CID 55782149) is N-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide is O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Nc1ccc(NC(=O)C2CCCO2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The InChIKey is MLTFHJKXMCPUHQ-FPYGCLRLSA-N. The full InChI is InChI=1S/C24H20ClF3N2O4/c25-16-4-7-20-15(11-16)10-14(13-34-20)3-8-22(31)30-19-6-5-17(12-18(19)24(26,27)28)29-23(32)21-2-1-9-33-21/h3-8,10-12,21H,1-2,9,13H2,(H,29,32)(H,30,31)/b8-3+.
What are the key properties of N-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
N-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide has a molecular weight of 492.88 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 55782149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).