[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate

C23H20F6N4O3 — CID 54010636

IUPAC[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate
SMILESCCC(OC(=O)NCc1ccccc1)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H20F6N4O3/c1-2-17(36-21(35)30-13-14-6-4-3-5-7-14)20(34)31-15-8-10-16(11-9-15)33-19(23(27,28)29)12-18(32-33)22(24,25)26/h3-12,17H,2,13H2,1H3,(H,30,35)(H,31,34)
InChIKeyKSCDZWBUUONRGO-UHFFFAOYSA-N
MW514.43 g/mol
LogP5.55
Rot. Bonds7

About [1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate

[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate (PubChem CID 54010636) has the molecular formula C23H20F6N4O3 and a molecular weight of 514.43 g/mol. Its IUPAC name is [1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate
PubChem CID54010636
Molecular FormulaC23H20F6N4O3
Molecular Weight514.43 g/mol
Exact Mass514.14
IUPAC Name[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate
SMILESCCC(OC(=O)NCc1ccccc1)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H20F6N4O3/c1-2-17(36-21(35)30-13-14-6-4-3-5-7-14)20(34)31-15-8-10-16(11-9-15)33-19(23(27,28)29)12-18(32-33)22(24,25)26/h3-12,17H,2,13H2,1H3,(H,30,35)(H,31,34)
InChIKeyKSCDZWBUUONRGO-UHFFFAOYSA-N
XLogP5.55
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 44589915
[(2R)-3-methyl-1-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
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[(2R)-1-[5-piperidin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589813
tert-butyl 4-[4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl] phenylaminocarbonyl]piperidine-1-carboxylate
CID 22288408
[(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate
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benzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate
CID 57436886
tert-butyl N-[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl]carbamate
CID 57436887
[5-[2-(4-fluorophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl] N-methylcarbamate
CID 68530283
N-[[(5S)-3-[3-fluoro-4-[5-(4-fluorophenyl)pyrazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
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N-[[(5S)-3-[3-fluoro-4-[5-(4-methylphenyl)pyrazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of [1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate?
The IUPAC name of [1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate (CID 54010636) is [1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate.
What is the SMILES notation for [1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate?
The canonical SMILES for [1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate is CCC(OC(=O)NCc1ccccc1)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of [1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate?
The InChIKey is KSCDZWBUUONRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N4O3/c1-2-17(36-21(35)30-13-14-6-4-3-5-7-14)20(34)31-15-8-10-16(11-9-15)33-19(23(27,28)29)12-18(32-33)22(24,25)26/h3-12,17H,2,13H2,1H3,(H,30,35)(H,31,34).
What are the key properties of [1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate?
[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate has a molecular weight of 514.43 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate is sourced from PubChem (CID 54010636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).