[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H19F3N2O5 — CID 2660091

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1[C@H](C)O
InChIInChI=1S/C18H19F3N2O5/c1-9-15(11(3)24)10(2)22-16(9)17(26)27-8-14(25)23-12-4-6-13(7-5-12)28-18(19,20)21/h4-7,11,22,24H,8H2,1-3H3,(H,23,25)/t11-/m0/s1
InChIKeyRCWASWUMFWFHFQ-NSHDSACASA-N
MW400.35 g/mol
LogP3.38
Rot. Bonds6

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2660091) has the molecular formula C18H19F3N2O5 and a molecular weight of 400.35 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2660091
Molecular FormulaC18H19F3N2O5
Molecular Weight400.35 g/mol
Exact Mass400.12
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1[C@H](C)O
InChIInChI=1S/C18H19F3N2O5/c1-9-15(11(3)24)10(2)22-16(9)17(26)27-8-14(25)23-12-4-6-13(7-5-12)28-18(19,20)21/h4-7,11,22,24H,8H2,1-3H3,(H,23,25)/t11-/m0/s1
InChIKeyRCWASWUMFWFHFQ-NSHDSACASA-N
XLogP3.38
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661157
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7915098
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660098
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660854
[2-(3-chloroanilino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660197
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560469
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7914752
[2-(2-chloroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660120
[2-(2-chloroanilino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660121
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660874
[2-(2-acetylanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2662844
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661139

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2660091) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1[C@H](C)O.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is RCWASWUMFWFHFQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H19F3N2O5/c1-9-15(11(3)24)10(2)22-16(9)17(26)27-8-14(25)23-12-4-6-13(7-5-12)28-18(19,20)21/h4-7,11,22,24H,8H2,1-3H3,(H,23,25)/t11-/m0/s1.
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 400.35 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2660091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).