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

C22H33FN2O2 — CID 97479139

IUPAC(3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H33FN2O2/c1-15(2)10-11-24-21(27)19-14-25(20(26)12-22(3,4)5)13-18(19)16-6-8-17(23)9-7-16/h6-9,15,18-19H,10-14H2,1-5H3,(H,24,27)/t18-,19-/m1/s1
InChIKeyBPYOZSAYKNTHQE-RTBURBONSA-N
MW376.52 g/mol
LogP3.97
Rot. Bonds6

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

(3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (PubChem CID 97479139) has the molecular formula C22H33FN2O2 and a molecular weight of 376.52 g/mol. Its IUPAC name is (3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
PubChem CID97479139
Molecular FormulaC22H33FN2O2
Molecular Weight376.52 g/mol
Exact Mass376.25
IUPAC Name(3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H33FN2O2/c1-15(2)10-11-24-21(27)19-14-25(20(26)12-22(3,4)5)13-18(19)16-6-8-17(23)9-7-16/h6-9,15,18-19H,10-14H2,1-5H3,(H,24,27)/t18-,19-/m1/s1
InChIKeyBPYOZSAYKNTHQE-RTBURBONSA-N
XLogP3.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide
CID 97479156
(3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93151535
(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide
CID 97478867
(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
4-(4-methoxyphenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42825886
(3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93151511
1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
CID 42826351
1-(4-methylbenzoyl)-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42826243
(3R,4R)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propan-2-ylpyrrolidine-3-carboxamide
CID 97478866
1-acetyl-4-(4-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42680263
N-(3-methylbutyl)-1-propanoyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680382

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (CID 97479139) is (3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is CC(C)CCNC(=O)[C@@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The InChIKey is BPYOZSAYKNTHQE-RTBURBONSA-N. The full InChI is InChI=1S/C22H33FN2O2/c1-15(2)10-11-24-21(27)19-14-25(20(26)12-22(3,4)5)13-18(19)16-6-8-17(23)9-7-16/h6-9,15,18-19H,10-14H2,1-5H3,(H,24,27)/t18-,19-/m1/s1.
What are the key properties of (3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide has a molecular weight of 376.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97479139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).