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

C22H31F3N2O2 — CID 93149141

IUPAC(3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CN(C(=O)CC(C)C)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H31F3N2O2/c1-14(2)8-9-26-21(29)19-13-27(20(28)10-15(3)4)12-18(19)16-6-5-7-17(11-16)22(23,24)25/h5-7,11,14-15,18-19H,8-10,12-13H2,1-4H3,(H,26,29)/t18-,19+/m1/s1
InChIKeyGFCZUCSQEMXXRA-MOPGFXCFSA-N
MW412.50 g/mol
LogP4.46
Rot. Bonds7

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

(3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 93149141) has the molecular formula C22H31F3N2O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is (3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID93149141
Molecular FormulaC22H31F3N2O2
Molecular Weight412.50 g/mol
Exact Mass412.23
IUPAC Name(3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CN(C(=O)CC(C)C)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H31F3N2O2/c1-14(2)8-9-26-21(29)19-13-27(20(28)10-15(3)4)12-18(19)16-6-5-7-17(11-16)22(23,24)25/h5-7,11,14-15,18-19H,8-10,12-13H2,1-4H3,(H,26,29)/t18-,19+/m1/s1
InChIKeyGFCZUCSQEMXXRA-MOPGFXCFSA-N
XLogP4.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-methylbutyl)-1-propanoyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680382
(3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149126
(3S,4S)-N-benzyl-1-(3-methylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 97478935
1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680384
(3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149155
(3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152592
N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42825250
N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42825952
4-(3-fluorophenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42681309
N-butyl-4-(3-fluorophenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42829611
N-(3-aminobutyl)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 119497155
N-butyl-1-(cyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680394

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 93149141) is (3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CC(C)CCNC(=O)[C@H]1CN(C(=O)CC(C)C)C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is GFCZUCSQEMXXRA-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H31F3N2O2/c1-14(2)8-9-26-21(29)19-13-27(20(28)10-15(3)4)12-18(19)16-6-5-7-17(11-16)22(23,24)25/h5-7,11,14-15,18-19H,8-10,12-13H2,1-4H3,(H,26,29)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 412.50 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 93149141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).