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

C21H17Cl2F7N2O2 — CID 121440441

IUPACN-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3F)(C(F)(F)F)C2O)cc1C(F)(F)F
InChIInChI=1S/C21H17Cl2F7N2O2/c1-10(33)31-9-11-2-3-13(8-14(11)20(25,26)27)32-5-4-19(18(32)34,21(28,29)30)15-6-12(22)7-16(23)17(15)24/h2-3,6-8,18,34H,4-5,9H2,1H3,(H,31,33)
InChIKeyMTCLZAGPNNMJQK-UHFFFAOYSA-N
MW533.27 g/mol
LogP5.82
Rot. Bonds4

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

N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 121440441) has the molecular formula C21H17Cl2F7N2O2 and a molecular weight of 533.27 g/mol. Its IUPAC name is N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID121440441
Molecular FormulaC21H17Cl2F7N2O2
Molecular Weight533.27 g/mol
Exact Mass532.06
IUPAC NameN-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3F)(C(F)(F)F)C2O)cc1C(F)(F)F
InChIInChI=1S/C21H17Cl2F7N2O2/c1-10(33)31-9-11-2-3-13(8-14(11)20(25,26)27)32-5-4-19(18(32)34,21(28,29)30)15-6-12(22)7-16(23)17(15)24/h2-3,6-8,18,34H,4-5,9H2,1H3,(H,31,33)
InChIKeyMTCLZAGPNNMJQK-UHFFFAOYSA-N
XLogP5.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.27
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide (CID 121440441) is N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide is CC(=O)NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3F)(C(F)(F)F)C2O)cc1C(F)(F)F.
What is the InChIKey of N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is MTCLZAGPNNMJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F7N2O2/c1-10(33)31-9-11-2-3-13(8-14(11)20(25,26)27)32-5-4-19(18(32)34,21(28,29)30)15-6-12(22)7-16(23)17(15)24/h2-3,6-8,18,34H,4-5,9H2,1H3,(H,31,33).
What are the key properties of N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide?
N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 533.27 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 121440441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).