benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate

C27H30F3N5O5 — CID 69455919

IUPACbenzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H30F3N5O5/c1-17(32-25(38)40-26(2,3)4)23(36)31-15-19-11-8-12-20(13-19)35-22(14-21(34-35)27(28,29)30)33-24(37)39-16-18-9-6-5-7-10-18/h5-14,17H,15-16H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)/t17-/m0/s1
InChIKeyZPLQXEWOHOCAPJ-KRWDZBQOSA-N
MW561.56 g/mol
LogP5.17
Rot. Bonds8

About benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate

benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate (PubChem CID 69455919) has the molecular formula C27H30F3N5O5 and a molecular weight of 561.56 g/mol. Its IUPAC name is benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
PubChem CID69455919
Molecular FormulaC27H30F3N5O5
Molecular Weight561.56 g/mol
Exact Mass561.22
IUPAC Namebenzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H30F3N5O5/c1-17(32-25(38)40-26(2,3)4)23(36)31-15-19-11-8-12-20(13-19)35-22(14-21(34-35)27(28,29)30)33-24(37)39-16-18-9-6-5-7-10-18/h5-14,17H,15-16H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)/t17-/m0/s1
InChIKeyZPLQXEWOHOCAPJ-KRWDZBQOSA-N
XLogP5.17
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 1-(3-(((S)-2-aminopropanamido)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ylcarbamate
CID 44578542
methyl 2-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzylamino)-2-oxoethylcarbamate
CID 49862287
(R)-2-Oxoimidazolidine-4-carboxylic acid{1-(4-fluorophenyl)-5-[3-fluoro-5-((R)-2,2,2-trifluoro-1-methylethoxymethyl)phenyl]-1H-pyrazol-3-yl}amide
CID 71287732
(4R)-N-[5-[3-(2-methoxypropan-2-yl)phenyl]-1-phenylpyrazol-3-yl]-2-oxoimidazolidine-4-carboxamide
CID 89476573
(4S)-N-[5-[3-(2-methoxypropan-2-yl)phenyl]-1-phenylpyrazol-3-yl]-2-oxoimidazolidine-4-carboxamide
CID 89476574
(4R)-2-oxo-N-[1-phenyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide
CID 89476603
(4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide
CID 89476623
(2S)-5-oxo-N-[1-phenyl-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 89476628
(4R)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide
CID 89476820
(4R)-2-oxo-N-[1-phenyl-5-[3-(3,3,3-trifluoropropoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide
CID 89476821
(4R)-N-[5-[3-fluoro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-2-oxoimidazolidine-4-carboxamide
CID 89476906
(4R)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]pyrazol-3-yl]-2-oxoimidazolidine-4-carboxamide
CID 89476907

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate?
The IUPAC name of benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate (CID 69455919) is benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate?
The canonical SMILES for benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate?
The InChIKey is ZPLQXEWOHOCAPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30F3N5O5/c1-17(32-25(38)40-26(2,3)4)23(36)31-15-19-11-8-12-20(13-19)35-22(14-21(34-35)27(28,29)30)33-24(37)39-16-18-9-6-5-7-10-18/h5-14,17H,15-16H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)/t17-/m0/s1.
What are the key properties of benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate?
benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate has a molecular weight of 561.56 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 69455919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).