N-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide

C22H17Cl2F9N2O2 — CID 121440439

IUPACN-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(N2CCC(c3cc(Cl)c(Cl)c(C(F)(F)F)c3)(C(F)(F)F)C2O)cc1C(F)(F)F
InChIInChI=1S/C22H17Cl2F9N2O2/c1-10(36)34-9-11-2-3-13(8-14(11)20(25,26)27)35-5-4-19(18(35)37,22(31,32)33)12-6-15(21(28,29)30)17(24)16(23)7-12/h2-3,6-8,18,37H,4-5,9H2,1H3,(H,34,36)
InChIKeyGYULWWFTYCCCGN-UHFFFAOYSA-N
MW583.28 g/mol
LogP6.70
Rot. Bonds4

About N-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide

N-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 121440439) has the molecular formula C22H17Cl2F9N2O2 and a molecular weight of 583.28 g/mol. Its IUPAC name is N-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID121440439
Molecular FormulaC22H17Cl2F9N2O2
Molecular Weight583.28 g/mol
Exact Mass582.05
IUPAC NameN-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(N2CCC(c3cc(Cl)c(Cl)c(C(F)(F)F)c3)(C(F)(F)F)C2O)cc1C(F)(F)F
InChIInChI=1S/C22H17Cl2F9N2O2/c1-10(36)34-9-11-2-3-13(8-14(11)20(25,26)27)35-5-4-19(18(35)37,22(31,32)33)12-6-15(21(28,29)30)17(24)16(23)7-12/h2-3,6-8,18,37H,4-5,9H2,1H3,(H,34,36)
InChIKeyGYULWWFTYCCCGN-UHFFFAOYSA-N
XLogP6.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.28
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 23567430
CID 23567430
CID 87158235
CID 87158235
CID 87158425
CID 87158425
CID 87158458
CID 87158458
CID 87158512
CID 87158512
CID 87158556
CID 87158556
CID 87158575
CID 87158575
CID 87158614
CID 87158614
CID 87159005
CID 87159005
CID 87160551
CID 87160551
CID 89822644
CID 89822644
CID 89964319
CID 89964319

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide (CID 121440439) is N-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide is CC(=O)NCc1ccc(N2CCC(c3cc(Cl)c(Cl)c(C(F)(F)F)c3)(C(F)(F)F)C2O)cc1C(F)(F)F.
What is the InChIKey of N-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is GYULWWFTYCCCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F9N2O2/c1-10(36)34-9-11-2-3-13(8-14(11)20(25,26)27)35-5-4-19(18(35)37,22(31,32)33)12-6-15(21(28,29)30)17(24)16(23)7-12/h2-3,6-8,18,37H,4-5,9H2,1H3,(H,34,36).
What are the key properties of N-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide?
N-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 583.28 g/mol, XLogP of 6.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 121440439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).