benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate

C19H21F3N4O3 — CID 142540713

IUPACbenzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate
SMILESO=C(N[C@@H]1CCCC[C@H]1c1cc(NC(=O)C(F)(F)F)n[nH]1)OCc1ccccc1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)17(27)24-16-10-15(25-26-16)13-8-4-5-9-14(13)23-18(28)29-11-12-6-2-1-3-7-12/h1-3,6-7,10,13-14H,4-5,8-9,11H2,(H,23,28)(H2,24,25,26,27)/t13-,14-/m1/s1
InChIKeyRVBPNSYJVUMCLY-ZIAGYGMSSA-N
MW410.40 g/mol
LogP3.86
Rot. Bonds5

About benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate

benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate (PubChem CID 142540713) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate
PubChem CID142540713
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Namebenzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate
SMILESO=C(N[C@@H]1CCCC[C@H]1c1cc(NC(=O)C(F)(F)F)n[nH]1)OCc1ccccc1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)17(27)24-16-10-15(25-26-16)13-8-4-5-9-14(13)23-18(28)29-11-12-6-2-1-3-7-12/h1-3,6-7,10,13-14H,4-5,8-9,11H2,(H,23,28)(H2,24,25,26,27)/t13-,14-/m1/s1
InChIKeyRVBPNSYJVUMCLY-ZIAGYGMSSA-N
XLogP3.86
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate with MolForge

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Related Compounds

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CID 86635444
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benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 91386176
benzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate
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benzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate
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Benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate (CID 142540713) is benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate is O=C(N[C@@H]1CCCC[C@H]1c1cc(NC(=O)C(F)(F)F)n[nH]1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate?
The InChIKey is RVBPNSYJVUMCLY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c20-19(21,22)17(27)24-16-10-15(25-26-16)13-8-4-5-9-14(13)23-18(28)29-11-12-6-2-1-3-7-12/h1-3,6-7,10,13-14H,4-5,8-9,11H2,(H,23,28)(H2,24,25,26,27)/t13-,14-/m1/s1.
What are the key properties of benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate?
benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate has a molecular weight of 410.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate is sourced from PubChem (CID 142540713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).