[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone

C19H17ClF3NO — CID 1481108

IUPAC[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCN1C[C@@H](C(=O)c2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H17ClF3NO/c1-24-10-16(12-5-7-15(20)8-6-12)17(11-24)18(25)13-3-2-4-14(9-13)19(21,22)23/h2-9,16-17H,10-11H2,1H3/t16-,17+/m0/s1
InChIKeyAHZUCLYTAPMAGO-DLBZAZTESA-N
MW367.80 g/mol
LogP4.89
Rot. Bonds3

About [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone

[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 1481108) has the molecular formula C19H17ClF3NO and a molecular weight of 367.80 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID1481108
Molecular FormulaC19H17ClF3NO
Molecular Weight367.80 g/mol
Exact Mass367.10
IUPAC Name[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCN1C[C@@H](C(=O)c2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H17ClF3NO/c1-24-10-16(12-5-7-15(20)8-6-12)17(11-24)18(25)13-3-2-4-14(9-13)19(21,22)23/h2-9,16-17H,10-11H2,1H3/t16-,17+/m0/s1
InChIKeyAHZUCLYTAPMAGO-DLBZAZTESA-N
XLogP4.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.80
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 1481108) is [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone is CN1C[C@@H](C(=O)c2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is AHZUCLYTAPMAGO-DLBZAZTESA-N. The full InChI is InChI=1S/C19H17ClF3NO/c1-24-10-16(12-5-7-15(20)8-6-12)17(11-24)18(25)13-3-2-4-14(9-13)19(21,22)23/h2-9,16-17H,10-11H2,1H3/t16-,17+/m0/s1.
What are the key properties of [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 367.80 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 1481108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).