4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide

C21H19F3N2O2 — CID 166420430

IUPAC4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O2/c1-2-19(27)25-12-13-7-9-14(10-8-13)20(28)26-18-11-16(18)15-5-3-4-6-17(15)21(22,23)24/h2-10,16,18H,1,11-12H2,(H,25,27)(H,26,28)/t16-,18+/m0/s1
InChIKeyMTQPKLQNLYMOAH-FUHWJXTLSA-N
MW388.39 g/mol
LogP3.79
Rot. Bonds6

About 4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide

4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide (PubChem CID 166420430) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide.

Molecular Properties

Compound Name4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide
PubChem CID166420430
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O2/c1-2-19(27)25-12-13-7-9-14(10-8-13)20(28)26-18-11-16(18)15-5-3-4-6-17(15)21(22,23)24/h2-10,16,18H,1,11-12H2,(H,25,27)(H,26,28)/t16-,18+/m0/s1
InChIKeyMTQPKLQNLYMOAH-FUHWJXTLSA-N
XLogP3.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide?
The IUPAC name of 4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide (CID 166420430) is 4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide.
What is the SMILES notation for 4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide?
The canonical SMILES for 4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide is C=CC(=O)NCc1ccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide?
The InChIKey is MTQPKLQNLYMOAH-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-2-19(27)25-12-13-7-9-14(10-8-13)20(28)26-18-11-16(18)15-5-3-4-6-17(15)21(22,23)24/h2-10,16,18H,1,11-12H2,(H,25,27)(H,26,28)/t16-,18+/m0/s1.
What are the key properties of 4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide?
4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide has a molecular weight of 388.39 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(prop-2-enoylamino)methyl]-N-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]benzamide is sourced from PubChem (CID 166420430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).