2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide

C18H17F6N3O2 — CID 139302612

IUPAC2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2ccn(C)c2C(F)(F)C(=O)NC(C)C(F)(F)F)ccc1F
InChIInChI=1S/C18H17F6N3O2/c1-9-8-11(4-5-13(9)19)26-15(28)12-6-7-27(3)14(12)17(20,21)16(29)25-10(2)18(22,23)24/h4-8,10H,1-3H3,(H,25,29)(H,26,28)
InChIKeyKRQDYJQYZFADTD-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.88
Rot. Bonds5

About 2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide

2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide (PubChem CID 139302612) has the molecular formula C18H17F6N3O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
PubChem CID139302612
Molecular FormulaC18H17F6N3O2
Molecular Weight421.34 g/mol
Exact Mass421.12
IUPAC Name2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2ccn(C)c2C(F)(F)C(=O)NC(C)C(F)(F)F)ccc1F
InChIInChI=1S/C18H17F6N3O2/c1-9-8-11(4-5-13(9)19)26-15(28)12-6-7-27(3)14(12)17(20,21)16(29)25-10(2)18(22,23)24/h4-8,10H,1-3H3,(H,25,29)(H,26,28)
InChIKeyKRQDYJQYZFADTD-UHFFFAOYSA-N
XLogP3.88
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
The IUPAC name of 2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide (CID 139302612) is 2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for 2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
The canonical SMILES for 2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2ccn(C)c2C(F)(F)C(=O)NC(C)C(F)(F)F)ccc1F.
What is the InChIKey of 2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
The InChIKey is KRQDYJQYZFADTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O2/c1-9-8-11(4-5-13(9)19)26-15(28)12-6-7-27(3)14(12)17(20,21)16(29)25-10(2)18(22,23)24/h4-8,10H,1-3H3,(H,25,29)(H,26,28).
What are the key properties of 2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide has a molecular weight of 421.34 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 139302612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).