N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide

C17H16F6N2O2 — CID 172888258

IUPACN-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CC[C@@H](N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H16F6N2O2/c1-3-14(26)25-5-4-13(9-25)24(2)15(27)10-6-11(16(18,19)20)8-12(7-10)17(21,22)23/h3,6-8,13H,1,4-5,9H2,2H3/t13-/m1/s1
InChIKeyFGJGUYHXVFCXBV-CYBMUJFWSA-N
MW394.32 g/mol
LogP3.58
Rot. Bonds3

About N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide

N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 172888258) has the molecular formula C17H16F6N2O2 and a molecular weight of 394.32 g/mol. Its IUPAC name is N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID172888258
Molecular FormulaC17H16F6N2O2
Molecular Weight394.32 g/mol
Exact Mass394.11
IUPAC NameN-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CC[C@@H](N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H16F6N2O2/c1-3-14(26)25-5-4-13(9-25)24(2)15(27)10-6-11(16(18,19)20)8-12(7-10)17(21,22)23/h3,6-8,13H,1,4-5,9H2,2H3/t13-/m1/s1
InChIKeyFGJGUYHXVFCXBV-CYBMUJFWSA-N
XLogP3.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-piperidin-4-yl-3,5-bis(trifluoromethyl)benzamide
CID 119442576
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87628358
1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171093114
1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167563166
(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87628538
N-[(3R)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzamide
CID 10027282
N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide
CID 140504489
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid
CID 87628114
3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea
CID 172889531
4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid
CID 87627661
1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171092796
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide (CID 172888258) is N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide is C=CC(=O)N1CC[C@@H](N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is FGJGUYHXVFCXBV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16F6N2O2/c1-3-14(26)25-5-4-13(9-25)24(2)15(27)10-6-11(16(18,19)20)8-12(7-10)17(21,22)23/h3,6-8,13H,1,4-5,9H2,2H3/t13-/m1/s1.
What are the key properties of N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide?
N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 394.32 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 172888258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).