(3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C21H27F3N2O2 — CID 93149155

IUPAC(3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CN(C(=O)C2CC2)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N2O2/c1-13(2)8-9-25-19(27)18-12-26(20(28)14-6-7-14)11-17(18)15-4-3-5-16(10-15)21(22,23)24/h3-5,10,13-14,17-18H,6-9,11-12H2,1-2H3,(H,25,27)/t17-,18+/m1/s1
InChIKeyLONJHEUADBRDNM-MSOLQXFVSA-N
MW396.45 g/mol
LogP3.82
Rot. Bonds6

About (3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 93149155) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID93149155
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC Name(3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CN(C(=O)C2CC2)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N2O2/c1-13(2)8-9-25-19(27)18-12-26(20(28)14-6-7-14)11-17(18)15-4-3-5-16(10-15)21(22,23)24/h3-5,10,13-14,17-18H,6-9,11-12H2,1-2H3,(H,25,27)/t17-,18+/m1/s1
InChIKeyLONJHEUADBRDNM-MSOLQXFVSA-N
XLogP3.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680384
N-(3-methylbutyl)-1-propanoyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680382
N-butyl-1-(cyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680394
(3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149126
(3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149141
N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42825250
cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 97478969
N-(3-aminobutyl)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 119497155
(3S,4S)-N-benzyl-1-(3-methylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 97478935
4-(3-fluorophenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42681309
N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42825952
(3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152592

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 93149155) is (3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CC(C)CCNC(=O)[C@H]1CN(C(=O)C2CC2)C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is LONJHEUADBRDNM-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c1-13(2)8-9-25-19(27)18-12-26(20(28)14-6-7-14)11-17(18)15-4-3-5-16(10-15)21(22,23)24/h3-5,10,13-14,17-18H,6-9,11-12H2,1-2H3,(H,25,27)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 93149155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).