1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone

C18H16ClF3N2O — CID 158966557

IUPAC1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cn1)[C@@H]1CCCN1c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClF3N2O/c19-13-4-7-15(8-5-13)24-9-1-2-16(24)17(25)10-14-6-3-12(11-23-14)18(20,21)22/h3-8,11,16H,1-2,9-10H2/t16-/m0/s1
InChIKeyRYSCDOGYDPQBNZ-INIZCTEOSA-N
MW368.79 g/mol
LogP4.53
Rot. Bonds4

About 1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone

1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 158966557) has the molecular formula C18H16ClF3N2O and a molecular weight of 368.79 g/mol. Its IUPAC name is 1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID158966557
Molecular FormulaC18H16ClF3N2O
Molecular Weight368.79 g/mol
Exact Mass368.09
IUPAC Name1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cn1)[C@@H]1CCCN1c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClF3N2O/c19-13-4-7-15(8-5-13)24-9-1-2-16(24)17(25)10-14-6-3-12(11-23-14)18(20,21)22/h3-8,11,16H,1-2,9-10H2/t16-/m0/s1
InChIKeyRYSCDOGYDPQBNZ-INIZCTEOSA-N
XLogP4.53
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 158966557) is 1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cn1)[C@@H]1CCCN1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is RYSCDOGYDPQBNZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16ClF3N2O/c19-13-4-7-15(8-5-13)24-9-1-2-16(24)17(25)10-14-6-3-12(11-23-14)18(20,21)22/h3-8,11,16H,1-2,9-10H2/t16-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 368.79 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 158966557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).