(3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide

C21H25FN2O2S — CID 93152586

IUPAC(3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CN(C(=O)c2cccs2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H25FN2O2S/c1-14(2)8-9-23-20(25)18-13-24(21(26)19-7-4-10-27-19)12-17(18)15-5-3-6-16(22)11-15/h3-7,10-11,14,17-18H,8-9,12-13H2,1-2H3,(H,23,25)/t17-,18-/m0/s1
InChIKeyNUWDQCYJJBCCPV-ROUUACIJSA-N
MW388.51 g/mol
LogP3.91
Rot. Bonds6

About (3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide

(3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide (PubChem CID 93152586) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is (3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
PubChem CID93152586
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name(3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CN(C(=O)c2cccs2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H25FN2O2S/c1-14(2)8-9-23-20(25)18-13-24(21(26)19-7-4-10-27-19)12-17(18)15-5-3-6-16(22)11-15/h3-7,10-11,14,17-18H,8-9,12-13H2,1-2H3,(H,23,25)/t17-,18-/m0/s1
InChIKeyNUWDQCYJJBCCPV-ROUUACIJSA-N
XLogP3.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152592
4-(3-fluorophenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42681309
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
(3R,4R)-4-(4-fluorophenyl)-N-(2-methylpropyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93151516
4-(3-fluorophenyl)-1-(4-methoxybenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681307
(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
N-butyl-4-(3-fluorophenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42829611
N-[(4-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680358
4-(3-fluorophenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
CID 86768104

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide (CID 93152586) is (3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide is CC(C)CCNC(=O)[C@H]1CN(C(=O)c2cccs2)C[C@H]1c1cccc(F)c1.
What is the InChIKey of (3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide?
The InChIKey is NUWDQCYJJBCCPV-ROUUACIJSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-14(2)8-9-23-20(25)18-13-24(21(26)19-7-4-10-27-19)12-17(18)15-5-3-6-16(22)11-15/h3-7,10-11,14,17-18H,8-9,12-13H2,1-2H3,(H,23,25)/t17-,18-/m0/s1.
What are the key properties of (3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide?
(3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).