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

C18H25F3N2O3 — CID 140763290

IUPAC(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide
SMILESCC(C)NC(=O)C[C@H](CN1CC[C@H](O)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H25F3N2O3/c1-12(2)22-17(25)9-14(10-23-7-6-15(24)11-23)13-4-3-5-16(8-13)26-18(19,20)21/h3-5,8,12,14-15,24H,6-7,9-11H2,1-2H3,(H,22,25)/t14-,15+/m1/s1
InChIKeyYGKPLYGTPYCHES-CABCVRRESA-N
MW374.40 g/mol
LogP2.65
Rot. Bonds7

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

(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide (PubChem CID 140763290) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

Compound Name(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide
PubChem CID140763290
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Name(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide
SMILESCC(C)NC(=O)C[C@H](CN1CC[C@H](O)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H25F3N2O3/c1-12(2)22-17(25)9-14(10-23-7-6-15(24)11-23)13-4-3-5-16(8-13)26-18(19,20)21/h3-5,8,12,14-15,24H,6-7,9-11H2,1-2H3,(H,22,25)/t14-,15+/m1/s1
InChIKeyYGKPLYGTPYCHES-CABCVRRESA-N
XLogP2.65
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethoxy)phenyl]butanamide
CID 140763351
2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 86599940
N-propan-2-yl-2-[[3-(trifluoromethoxy)phenyl]methylamino]acetamide
CID 103643810
1-[2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 59701268
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
(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
N-propan-2-yl-2-[3-(trifluoromethoxy)anilino]acetamide
CID 28586045
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
(3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide
CID 139414551
1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 68853169
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-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide?
The IUPAC name of (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide (CID 140763290) is (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide.
What is the SMILES notation for (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide?
The canonical SMILES for (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide is CC(C)NC(=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-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide?
The InChIKey is YGKPLYGTPYCHES-CABCVRRESA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-12(2)22-17(25)9-14(10-23-7-6-15(24)11-23)13-4-3-5-16(8-13)26-18(19,20)21/h3-5,8,12,14-15,24H,6-7,9-11H2,1-2H3,(H,22,25)/t14-,15+/m1/s1.
What are the key properties of (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide?
(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 374.40 g/mol, XLogP of 2.65, 7 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-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 140763290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).