(3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C21H29F3N2O2 — CID 93149126

IUPAC(3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1CN(C(=O)C(C)C)C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H29F3N2O2/c1-13(2)8-9-25-19(27)18-12-26(20(28)14(3)4)11-17(18)15-6-5-7-16(10-15)21(22,23)24/h5-7,10,13-14,17-18H,8-9,11-12H2,1-4H3,(H,25,27)/t17-,18+/m0/s1
InChIKeyVNGZLBAWNQYZIB-ZWKOTPCHSA-N
MW398.47 g/mol
LogP4.07
Rot. Bonds6

About (3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 93149126) has the molecular formula C21H29F3N2O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is (3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID93149126
Molecular FormulaC21H29F3N2O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Name(3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1CN(C(=O)C(C)C)C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H29F3N2O2/c1-13(2)8-9-25-19(27)18-12-26(20(28)14(3)4)11-17(18)15-6-5-7-16(10-15)21(22,23)24/h5-7,10,13-14,17-18H,8-9,11-12H2,1-4H3,(H,25,27)/t17-,18+/m0/s1
InChIKeyVNGZLBAWNQYZIB-ZWKOTPCHSA-N
XLogP4.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149141
N-(3-methylbutyl)-1-propanoyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680382
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
N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42825250
4-(3-fluorophenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
CID 86768104
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
N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42825952
N-butyl-1-(cyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680394
4-(3-fluorophenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42681309
(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 (3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 93149126) is (3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CC(C)CCNC(=O)[C@@H]1CN(C(=O)C(C)C)C[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is VNGZLBAWNQYZIB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H29F3N2O2/c1-13(2)8-9-25-19(27)18-12-26(20(28)14(3)4)11-17(18)15-6-5-7-16(10-15)21(22,23)24/h5-7,10,13-14,17-18H,8-9,11-12H2,1-4H3,(H,25,27)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 93149126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).