(3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide

C21H31FN2O2 — CID 93152592

IUPAC(3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CN(C(=O)CC(C)C)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C21H31FN2O2/c1-14(2)8-9-23-21(26)19-13-24(20(25)10-15(3)4)12-18(19)16-6-5-7-17(22)11-16/h5-7,11,14-15,18-19H,8-10,12-13H2,1-4H3,(H,23,26)/t18-,19+/m1/s1
InChIKeyODFVADRNHDLUFT-MOPGFXCFSA-N
MW362.49 g/mol
LogP3.58
Rot. Bonds7

About (3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide

(3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (PubChem CID 93152592) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is (3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
PubChem CID93152592
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name(3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CN(C(=O)CC(C)C)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C21H31FN2O2/c1-14(2)8-9-23-21(26)19-13-24(20(25)10-15(3)4)12-18(19)16-6-5-7-17(22)11-16/h5-7,11,14-15,18-19H,8-10,12-13H2,1-4H3,(H,23,26)/t18-,19+/m1/s1
InChIKeyODFVADRNHDLUFT-MOPGFXCFSA-N
XLogP3.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
(3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149141
(3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152955
4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681452
(3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152586
1-(2-fluorobenzoyl)-4-(3-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681313
(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152605
(3R,4R)-4-(3-fluorophenyl)-1-(furan-2-carbonyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152582
(3S,4S)-4-(3-fluorophenyl)-1-propanoyl-N-propylpyrrolidine-3-carboxamide
CID 97479191
4-(3-fluorophenyl)-1-(4-methoxybenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681307
4-(3-fluorophenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
CID 86768104

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (CID 93152592) is (3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is CC(C)CCNC(=O)[C@H]1CN(C(=O)CC(C)C)C[C@@H]1c1cccc(F)c1.
What is the InChIKey of (3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The InChIKey is ODFVADRNHDLUFT-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-14(2)8-9-23-21(26)19-13-24(20(25)10-15(3)4)12-18(19)16-6-5-7-17(22)11-16/h5-7,11,14-15,18-19H,8-10,12-13H2,1-4H3,(H,23,26)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
(3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide has a molecular weight of 362.49 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).