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

C22H22F3N5O3 — CID 44578542

IUPACbenzyl N-[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H22F3N5O3/c1-14(26)20(31)27-12-16-8-5-9-17(10-16)30-19(11-18(29-30)22(23,24)25)28-21(32)33-13-15-6-3-2-4-7-15/h2-11,14H,12-13,26H2,1H3,(H,27,31)(H,28,32)/t14-/m0/s1
InChIKeyIYQKIGHXOHWEHK-AWEZNQCLSA-N
MW461.44 g/mol
LogP3.60
Rot. Bonds7

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

benzyl N-[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate (PubChem CID 44578542) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is benzyl N-[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
PubChem CID44578542
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Namebenzyl N-[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H22F3N5O3/c1-14(26)20(31)27-12-16-8-5-9-17(10-16)30-19(11-18(29-30)22(23,24)25)28-21(32)33-13-15-6-3-2-4-7-15/h2-11,14H,12-13,26H2,1H3,(H,27,31)(H,28,32)/t14-/m0/s1
InChIKeyIYQKIGHXOHWEHK-AWEZNQCLSA-N
XLogP3.60
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzylamino)-2-oxoethylcarbamate
CID 49862287
US10323022, Example 602
CID 71041006
US10323022, Example 124
CID 71041643
US10323022, Example 123
CID 71041647
(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)-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-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate?
The IUPAC name of benzyl N-[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate (CID 44578542) is benzyl N-[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate?
The canonical SMILES for benzyl N-[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate is C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate?
The InChIKey is IYQKIGHXOHWEHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-14(26)20(31)27-12-16-8-5-9-17(10-16)30-19(11-18(29-30)22(23,24)25)28-21(32)33-13-15-6-3-2-4-7-15/h2-11,14H,12-13,26H2,1H3,(H,27,31)(H,28,32)/t14-/m0/s1.
What are the key properties of benzyl N-[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate?
benzyl N-[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate has a molecular weight of 461.44 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 44578542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).