N-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide

C18H23F3N2O2 — CID 133128408

IUPACN-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C(F)(F)F)cc1C(=O)N[C@@H]1CN(CCO)C[C@H]1C1CC1
InChIInChI=1S/C18H23F3N2O2/c1-11-2-5-13(18(19,20)21)8-14(11)17(25)22-16-10-23(6-7-24)9-15(16)12-3-4-12/h2,5,8,12,15-16,24H,3-4,6-7,9-10H2,1H3,(H,22,25)/t15-,16+/m0/s1
InChIKeyNGINLAJZNJPCCQ-JKSUJKDBSA-N
MW356.39 g/mol
LogP2.45
Rot. Bonds5

About N-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide

N-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide (PubChem CID 133128408) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is N-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide
PubChem CID133128408
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC NameN-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C(F)(F)F)cc1C(=O)N[C@@H]1CN(CCO)C[C@H]1C1CC1
InChIInChI=1S/C18H23F3N2O2/c1-11-2-5-13(18(19,20)21)8-14(11)17(25)22-16-10-23(6-7-24)9-15(16)12-3-4-12/h2,5,8,12,15-16,24H,3-4,6-7,9-10H2,1H3,(H,22,25)/t15-,16+/m0/s1
InChIKeyNGINLAJZNJPCCQ-JKSUJKDBSA-N
XLogP2.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide (CID 133128408) is N-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide is Cc1ccc(C(F)(F)F)cc1C(=O)N[C@@H]1CN(CCO)C[C@H]1C1CC1.
What is the InChIKey of N-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is NGINLAJZNJPCCQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-11-2-5-13(18(19,20)21)8-14(11)17(25)22-16-10-23(6-7-24)9-15(16)12-3-4-12/h2,5,8,12,15-16,24H,3-4,6-7,9-10H2,1H3,(H,22,25)/t15-,16+/m0/s1.
What are the key properties of N-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide?
N-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 356.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 133128408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).