(3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H15F5N2O3 — CID 154796950

IUPAC(3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)C(F)(F)C2(O)CCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H15F5N2O3/c13-11(14,10(22)2-1-3-10)9(21)19-4-6(8(18)20)7(5-19)12(15,16)17/h6-7,22H,1-5H2,(H2,18,20)/t6-,7-/m1/s1
InChIKeyWVXBUUUGEWNDHB-RNFRBKRXSA-N
MW330.25 g/mol
LogP0.66
Rot. Bonds3

About (3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 154796950) has the molecular formula C12H15F5N2O3 and a molecular weight of 330.25 g/mol. Its IUPAC name is (3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID154796950
Molecular FormulaC12H15F5N2O3
Molecular Weight330.25 g/mol
Exact Mass330.10
IUPAC Name(3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)C(F)(F)C2(O)CCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H15F5N2O3/c13-11(14,10(22)2-1-3-10)9(21)19-4-6(8(18)20)7(5-19)12(15,16)17/h6-7,22H,1-5H2,(H2,18,20)/t6-,7-/m1/s1
InChIKeyWVXBUUUGEWNDHB-RNFRBKRXSA-N
XLogP0.66
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963602
(3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 128864559
(3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 126819014
(3S,4S)-1-[1-(2-methylphenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963617
(3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963571
(3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949538
(3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963638
(3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950466
(3S,4S)-1-(1-tert-butyl-3-methylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949479
(3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949528
2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 4206055
(3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950952

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 154796950) is (3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CN(C(=O)C(F)(F)C2(O)CCC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is WVXBUUUGEWNDHB-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H15F5N2O3/c13-11(14,10(22)2-1-3-10)9(21)19-4-6(8(18)20)7(5-19)12(15,16)17/h6-7,22H,1-5H2,(H2,18,20)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 330.25 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 154796950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).