[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate

C20H12F9N5O3 — CID 87528248

IUPAC[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1OC(=O)Nc1ccnc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C20H12F9N5O3/c1-34-16(13(19(24,25)26)14(33-34)18(22,23)20(27,28)29)37-17(36)32-11-6-7-30-12(8-11)15(35)31-10-4-2-9(21)3-5-10/h2-8H,1H3,(H,31,35)(H,30,32,36)
InChIKeyNHMSRYXTLNQSDB-UHFFFAOYSA-N
MW541.33 g/mol
LogP5.49
Rot. Bonds5

About [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate

[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate (PubChem CID 87528248) has the molecular formula C20H12F9N5O3 and a molecular weight of 541.33 g/mol. Its IUPAC name is [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate.

Molecular Properties

Compound Name[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate
PubChem CID87528248
Molecular FormulaC20H12F9N5O3
Molecular Weight541.33 g/mol
Exact Mass541.08
IUPAC Name[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1OC(=O)Nc1ccnc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C20H12F9N5O3/c1-34-16(13(19(24,25)26)14(33-34)18(22,23)20(27,28)29)37-17(36)32-11-6-7-30-12(8-11)15(35)31-10-4-2-9(21)3-5-10/h2-8H,1H3,(H,31,35)(H,30,32,36)
InChIKeyNHMSRYXTLNQSDB-UHFFFAOYSA-N
XLogP5.49
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.33
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-4-(propan-2-ylamino)pyridine-2-carboxamide
CID 109201597
N-(4-fluorophenyl)-4-methylpyridine-2-carboxamide
CID 110858652
4-(3,4-dimethoxyanilino)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109220745
N-[4-chloro-3-(pyrimidin-2-ylmethylcarbamoyl)phenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 46219905
4-N-(4-fluorophenyl)-2-N-(4-methylphenyl)pyridine-2,4-dicarboxamide
CID 109091349
4-(3-acetylanilino)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109220749
methyl 3-[(4-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 5303442
N-(3,4-dichlorophenyl)-4-(4-fluoroanilino)pyridine-2-carboxamide
CID 109220837
4-(4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyridine-2-carboxamide
CID 109220451
4-(propylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109201247
4-(methylamino)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 62166966
N-(4-methoxyphenyl)-4-[4-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 109221654

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate?
The IUPAC name of [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate (CID 87528248) is [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate.
What is the SMILES notation for [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate?
The canonical SMILES for [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1OC(=O)Nc1ccnc(C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate?
The InChIKey is NHMSRYXTLNQSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F9N5O3/c1-34-16(13(19(24,25)26)14(33-34)18(22,23)20(27,28)29)37-17(36)32-11-6-7-30-12(8-11)15(35)31-10-4-2-9(21)3-5-10/h2-8H,1H3,(H,31,35)(H,30,32,36).
What are the key properties of [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate?
[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate has a molecular weight of 541.33 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] N-[2-[(4-fluorophenyl)carbamoyl]-4-pyridinyl]carbamate is sourced from PubChem (CID 87528248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).