(4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C16H14ClF3N2O2 — CID 129480024

IUPAC(4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)c[nH]1)N1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H14ClF3N2O2/c17-9-5-13(21-7-9)15(24)22-8-10(23)6-14(22)11-3-1-2-4-12(11)16(18,19)20/h1-5,7,10,14,21,23H,6,8H2/t10-,14+/m0/s1
InChIKeyOIEMTHHTGXDVAP-IINYFYTJSA-N
MW358.75 g/mol
LogP3.63
Rot. Bonds2

About (4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

(4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 129480024) has the molecular formula C16H14ClF3N2O2 and a molecular weight of 358.75 g/mol. Its IUPAC name is (4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID129480024
Molecular FormulaC16H14ClF3N2O2
Molecular Weight358.75 g/mol
Exact Mass358.07
IUPAC Name(4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)c[nH]1)N1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H14ClF3N2O2/c17-9-5-13(21-7-9)15(24)22-8-10(23)6-14(22)11-3-1-2-4-12(11)16(18,19)20/h1-5,7,10,14,21,23H,6,8H2/t10-,14+/m0/s1
InChIKeyOIEMTHHTGXDVAP-IINYFYTJSA-N
XLogP3.63
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 129480013
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 129479978
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 100619384
[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-1H-pyrrol-2-yl)methanone
CID 128989882
[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-1H-pyrrol-2-yl)methanone
CID 129480321
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 125140177
2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 129480068
2-hydroxy-1-[(2R,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 129480071
[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124738824
[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124738822
(5-fluoro-3-pyridinyl)-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129479989
[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 100620379

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 129480024) is (4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is O=C(c1cc(Cl)c[nH]1)N1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of (4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is OIEMTHHTGXDVAP-IINYFYTJSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2/c17-9-5-13(21-7-9)15(24)22-8-10(23)6-14(22)11-3-1-2-4-12(11)16(18,19)20/h1-5,7,10,14,21,23H,6,8H2/t10-,14+/m0/s1.
What are the key properties of (4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
(4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 358.75 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129480024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).