[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H20F2N2O5 — CID 2660874

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c(C)c1[C@H](C)O
InChIInChI=1S/C18H20F2N2O5/c1-9-15(11(3)23)10(2)21-16(9)17(25)26-8-14(24)22-12-6-4-5-7-13(12)27-18(19)20/h4-7,11,18,21,23H,8H2,1-3H3,(H,22,24)/t11-/m0/s1
InChIKeyWIZRKQDKQHIMNJ-NSHDSACASA-N
MW382.36 g/mol
LogP3.08
Rot. Bonds7

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2660874) has the molecular formula C18H20F2N2O5 and a molecular weight of 382.36 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2660874
Molecular FormulaC18H20F2N2O5
Molecular Weight382.36 g/mol
Exact Mass382.13
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c(C)c1[C@H](C)O
InChIInChI=1S/C18H20F2N2O5/c1-9-15(11(3)23)10(2)21-16(9)17(25)26-8-14(24)22-12-6-4-5-7-13(12)27-18(19)20/h4-7,11,18,21,23H,8H2,1-3H3,(H,22,24)/t11-/m0/s1
InChIKeyWIZRKQDKQHIMNJ-NSHDSACASA-N
XLogP3.08
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[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-acetylanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2662844
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7914752
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560469
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7915098
[2-(4-chloroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661157
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661139
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661141
[2-(benzylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660189
[2-(benzhydrylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660194
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849265

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2660874) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c(C)c1[C@H](C)O.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is WIZRKQDKQHIMNJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H20F2N2O5/c1-9-15(11(3)23)10(2)21-16(9)17(25)26-8-14(24)22-12-6-4-5-7-13(12)27-18(19)20/h4-7,11,18,21,23H,8H2,1-3H3,(H,22,24)/t11-/m0/s1.
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 382.36 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2660874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).