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

C23H20F6N4O3 — CID 57436886

IUPACbenzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H20F6N4O3/c1-2-17(31-21(35)36-13-14-6-4-3-5-7-14)20(34)30-15-8-10-16(11-9-15)33-19(23(27,28)29)12-18(32-33)22(24,25)26/h3-12,17H,2,13H2,1H3,(H,30,34)(H,31,35)
InChIKeyXSVMCTPFDDLAOJ-UHFFFAOYSA-N
MW514.43 g/mol
LogP5.55
Rot. Bonds7

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

benzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate (PubChem CID 57436886) has the molecular formula C23H20F6N4O3 and a molecular weight of 514.43 g/mol. Its IUPAC name is benzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate
PubChem CID57436886
Molecular FormulaC23H20F6N4O3
Molecular Weight514.43 g/mol
Exact Mass514.14
IUPAC Namebenzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H20F6N4O3/c1-2-17(31-21(35)36-13-14-6-4-3-5-7-14)20(34)30-15-8-10-16(11-9-15)33-19(23(27,28)29)12-18(32-33)22(24,25)26/h3-12,17H,2,13H2,1H3,(H,30,34)(H,31,35)
InChIKeyXSVMCTPFDDLAOJ-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

benzyl 1-(3-(((S)-2-aminopropanamido)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ylcarbamate
CID 44578542
methyl (2S)-2-[3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]phenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 145983628
benzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155556072
2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate
CID 6733719
benzyl N-[(1R)-2-[3-(aminomethyl)anilino]-1-(1-methylpyrazol-4-yl)-2-oxoethyl]carbamate
CID 177664798
Methyl 2-[5-[[[2-methyl-6-[[(1-methylethyl)amino]carbonyl]phenyl]amino]carbonyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoate
CID 18446933
[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-benzylcarbamate
CID 54010636
methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate
CID 57963660
methyl 4-[[[2-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]methyl]benzoate
CID 58832584
methyl 3-[[2-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]benzoate
CID 58832695
benzyl (2S)-4-[2-(1-phenylpyrazol-3-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 59108792
Methyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate
CID 68993299

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate (CID 57436886) is benzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of benzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate?
The InChIKey is XSVMCTPFDDLAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N4O3/c1-2-17(31-21(35)36-13-14-6-4-3-5-7-14)20(34)30-15-8-10-16(11-9-15)33-19(23(27,28)29)12-18(32-33)22(24,25)26/h3-12,17H,2,13H2,1H3,(H,30,34)(H,31,35).
What are the key properties of benzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate 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 benzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57436886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).