(4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone

C26H21ClF3NO2 — CID 138978543

IUPAC(4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone
SMILESC[C@]1(C(F)(F)F)C(C(=O)c2ccc(Cl)cc2)=CN[C@@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21ClF3NO2/c1-24(26(28,29)30)21(22(32)17-12-14-20(27)15-13-17)16-31-23(24)25(33,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,23,31,33H,1H3/t23-,24-/m0/s1
InChIKeyBWAAKBUNNNBCKY-ZEQRLZLVSA-N
MW471.91 g/mol
LogP5.88
Rot. Bonds5

About (4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone

(4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone (PubChem CID 138978543) has the molecular formula C26H21ClF3NO2 and a molecular weight of 471.91 g/mol. Its IUPAC name is (4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone
PubChem CID138978543
Molecular FormulaC26H21ClF3NO2
Molecular Weight471.91 g/mol
Exact Mass471.12
IUPAC Name(4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone
SMILESC[C@]1(C(F)(F)F)C(C(=O)c2ccc(Cl)cc2)=CN[C@@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21ClF3NO2/c1-24(26(28,29)30)21(22(32)17-12-14-20(27)15-13-17)16-31-23(24)25(33,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,23,31,33H,1H3/t23-,24-/m0/s1
InChIKeyBWAAKBUNNNBCKY-ZEQRLZLVSA-N
XLogP5.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.91
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]-phenylmethanone
CID 138978544
(4-Chlorophenyl)-[1-[1-(4-fluorophenyl)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]methanone
CID 70435760
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;(2S)-N-methyl-1-phenylpropan-2-amine
CID 9828220

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone (CID 138978543) is (4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone is C[C@]1(C(F)(F)F)C(C(=O)c2ccc(Cl)cc2)=CN[C@@H]1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone?
The InChIKey is BWAAKBUNNNBCKY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H21ClF3NO2/c1-24(26(28,29)30)21(22(32)17-12-14-20(27)15-13-17)16-31-23(24)25(33,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,23,31,33H,1H3/t23-,24-/m0/s1.
What are the key properties of (4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone?
(4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone has a molecular weight of 471.91 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone is sourced from PubChem (CID 138978543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).