3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide

C18H22F6N2O4 — CID 86966903

IUPAC3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide
SMILESCOc1cc(C(C)NC(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)cc(OC)c1OC
InChIInChI=1S/C18H22F6N2O4/c1-10(11-7-12(28-2)14(30-4)13(8-11)29-3)25-15(27)26-6-5-16(9-26,17(19,20)21)18(22,23)24/h7-8,10H,5-6,9H2,1-4H3,(H,25,27)
InChIKeyMLSZBZMURUFOTI-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.30
Rot. Bonds5

About 3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide

3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide (PubChem CID 86966903) has the molecular formula C18H22F6N2O4 and a molecular weight of 444.37 g/mol. Its IUPAC name is 3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide
PubChem CID86966903
Molecular FormulaC18H22F6N2O4
Molecular Weight444.37 g/mol
Exact Mass444.15
IUPAC Name3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide
SMILESCOc1cc(C(C)NC(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)cc(OC)c1OC
InChIInChI=1S/C18H22F6N2O4/c1-10(11-7-12(28-2)14(30-4)13(8-11)29-3)25-15(27)26-6-5-16(9-26,17(19,20)21)18(22,23)24/h7-8,10H,5-6,9H2,1-4H3,(H,25,27)
InChIKeyMLSZBZMURUFOTI-UHFFFAOYSA-N
XLogP4.30
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-3-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 122560161
N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide
CID 51346106
N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxamide
CID 97334282
2,4,5-trimethoxy-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 55714675
1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 55933420
3-amino-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide
CID 119720284
N-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide
CID 138053248
N-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119287627
N-[1-(3,4,5-trimethoxyphenyl)ethyl]hydroxylamine
CID 82684824
1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017263
1-pyridazin-4-yl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 126817252
1-(dicyclopropylmethyl)-1-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 49475188

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide (CID 86966903) is 3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide is COc1cc(C(C)NC(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)cc(OC)c1OC.
What is the InChIKey of 3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide?
The InChIKey is MLSZBZMURUFOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6N2O4/c1-10(11-7-12(28-2)14(30-4)13(8-11)29-3)25-15(27)26-6-5-16(9-26,17(19,20)21)18(22,23)24/h7-8,10H,5-6,9H2,1-4H3,(H,25,27).
What are the key properties of 3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide?
3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide has a molecular weight of 444.37 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 86966903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).