[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid

C21H14ClF9N2O3 — CID 88919611

IUPAC[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2=O)cc1Cl
InChIInChI=1S/C21H14ClF9N2O3/c22-15-8-14(2-1-10(15)9-32-17(35)36)33-4-3-18(16(33)34,21(29,30)31)11-5-12(19(23,24)25)7-13(6-11)20(26,27)28/h1-2,5-8,32H,3-4,9H2,(H,35,36)
InChIKeyADVOLVQHCDEFSX-UHFFFAOYSA-N
MW548.79 g/mol
LogP6.38
Rot. Bonds4

About [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid

[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid (PubChem CID 88919611) has the molecular formula C21H14ClF9N2O3 and a molecular weight of 548.79 g/mol. Its IUPAC name is [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid
PubChem CID88919611
Molecular FormulaC21H14ClF9N2O3
Molecular Weight548.79 g/mol
Exact Mass548.05
IUPAC Name[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2=O)cc1Cl
InChIInChI=1S/C21H14ClF9N2O3/c22-15-8-14(2-1-10(15)9-32-17(35)36)33-4-3-18(16(33)34,21(29,30)31)11-5-12(19(23,24)25)7-13(6-11)20(26,27)28/h1-2,5-8,32H,3-4,9H2,(H,35,36)
InChIKeyADVOLVQHCDEFSX-UHFFFAOYSA-N
XLogP6.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.79
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-Chloro-4-{[2-oxo-1-(4-oxocyclohexyl)pyrrolidin-3-yl]methyl}phenyl-2,2,2-trifluoroacetamide
CID 57921660
(3R)-3-benzyl-1-(3-chloro-4-fluorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide
CID 70840428
N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]propanamide
CID 87158400
4-[3-[3,5-Bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile
CID 87158553
[4-[3-[3,5-Bis(trifluoromethyl)phenyl]-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid
CID 87158556
Tert-butyl (4-{3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoro-methyl)-pyrrolidin-1-yl}-2-chloro-benzyl)carbamate
CID 87160553
N-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 88988726
N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]acetamide
CID 89963938
N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]cyclopropanecarboxamide
CID 89964051
(3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411920
N-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 143301719
tert-butyl N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methyl]carbamate
CID 144345229

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid?
The IUPAC name of [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid (CID 88919611) is [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid.
What is the SMILES notation for [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid?
The canonical SMILES for [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid is O=C(O)NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2=O)cc1Cl.
What is the InChIKey of [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid?
The InChIKey is ADVOLVQHCDEFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF9N2O3/c22-15-8-14(2-1-10(15)9-32-17(35)36)33-4-3-18(16(33)34,21(29,30)31)11-5-12(19(23,24)25)7-13(6-11)20(26,27)28/h1-2,5-8,32H,3-4,9H2,(H,35,36).
What are the key properties of [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid?
[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid has a molecular weight of 548.79 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorophenyl]methylcarbamic acid is sourced from PubChem (CID 88919611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).