(3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide

C14H14F6N2O — CID 120942811

IUPAC(3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(Cc2ccccc2C(F)(F)F)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H14F6N2O/c15-13(16,17)10-4-2-1-3-8(10)5-22-6-9(12(21)23)11(7-22)14(18,19)20/h1-4,9,11H,5-7H2,(H2,21,23)/t9-,11-/m1/s1
InChIKeyCOBKGNZDFMXBBG-MWLCHTKSSA-N
MW340.27 g/mol
LogP2.80
Rot. Bonds3

About (3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide

(3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 120942811) has the molecular formula C14H14F6N2O and a molecular weight of 340.27 g/mol. Its IUPAC name is (3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID120942811
Molecular FormulaC14H14F6N2O
Molecular Weight340.27 g/mol
Exact Mass340.10
IUPAC Name(3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(Cc2ccccc2C(F)(F)F)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H14F6N2O/c15-13(16,17)10-4-2-1-3-8(10)5-22-6-9(12(21)23)11(7-22)14(18,19)20/h1-4,9,11H,5-7H2,(H2,21,23)/t9-,11-/m1/s1
InChIKeyCOBKGNZDFMXBBG-MWLCHTKSSA-N
XLogP2.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2-(trifluoromethyl)phenyl]methyl]azetidin-3-ol
CID 63091103
(3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942836
(3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942837
(3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide
CID 128983034
(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 131958258
pyrrolidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone
CID 134058330
2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid
CID 128993026
(E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69068497
(3S,4S)-1-[(2,3-dimethylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045590
(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide
CID 95146043
1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 18002013
N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18089156

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 120942811) is (3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CN(Cc2ccccc2C(F)(F)F)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is COBKGNZDFMXBBG-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H14F6N2O/c15-13(16,17)10-4-2-1-3-8(10)5-22-6-9(12(21)23)11(7-22)14(18,19)20/h1-4,9,11H,5-7H2,(H2,21,23)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
(3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 340.27 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 120942811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).