(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide

C19H27F3N2O3 — CID 140763351

IUPAC(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide
SMILESCC(C)CNC(=O)C[C@H](CN1CC[C@H](O)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H27F3N2O3/c1-13(2)10-23-18(26)9-15(11-24-7-6-16(25)12-24)14-4-3-5-17(8-14)27-19(20,21)22/h3-5,8,13,15-16,25H,6-7,9-12H2,1-2H3,(H,23,26)/t15-,16+/m1/s1
InChIKeyFIKJVKXSEOJQJT-CVEARBPZSA-N
MW388.43 g/mol
LogP2.90
Rot. Bonds8

About (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide

(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide (PubChem CID 140763351) has the molecular formula C19H27F3N2O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

Compound Name(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide
PubChem CID140763351
Molecular FormulaC19H27F3N2O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Name(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide
SMILESCC(C)CNC(=O)C[C@H](CN1CC[C@H](O)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H27F3N2O3/c1-13(2)10-23-18(26)9-15(11-24-7-6-16(25)12-24)14-4-3-5-17(8-14)27-19(20,21)22/h3-5,8,13,15-16,25H,6-7,9-12H2,1-2H3,(H,23,26)/t15-,16+/m1/s1
InChIKeyFIKJVKXSEOJQJT-CVEARBPZSA-N
XLogP2.90
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide
CID 140763290
3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)benzamide
CID 111123246
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)acetamide
CID 78930704
2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 86599940
2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide
CID 135374079
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
1-[2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 59701268
(3R)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;(3S)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 157286212
1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one
CID 69058843
N-[2-oxo-2-[[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethoxy)benzamide
CID 508875
N-(2-methylpropyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 35160115
1-methyl-4-[(2R)-2-[3-(trifluoromethoxy)phenyl]octyl]piperazine
CID 174524426

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide?
The IUPAC name of (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide (CID 140763351) is (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide.
What is the SMILES notation for (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide?
The canonical SMILES for (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide is CC(C)CNC(=O)C[C@H](CN1CC[C@H](O)C1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide?
The InChIKey is FIKJVKXSEOJQJT-CVEARBPZSA-N. The full InChI is InChI=1S/C19H27F3N2O3/c1-13(2)10-23-18(26)9-15(11-24-7-6-16(25)12-24)14-4-3-5-17(8-14)27-19(20,21)22/h3-5,8,13,15-16,25H,6-7,9-12H2,1-2H3,(H,23,26)/t15-,16+/m1/s1.
What are the key properties of (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide?
(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 388.43 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 140763351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).