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

C22H22F3N5O3 — CID 91570781

IUPACbenzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate
SMILESC[C@H](N)C(=O)NCc1cccc(N(C(=O)OCc2ccccc2)c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C22H22F3N5O3/c1-14(26)20(31)27-12-16-8-5-9-17(10-16)30(19-11-18(28-29-19)22(23,24)25)21(32)33-13-15-6-3-2-4-7-15/h2-11,14H,12-13,26H2,1H3,(H,27,31)(H,28,29)/t14-/m0/s1
InChIKeyRUXCGRKKHOPXOM-AWEZNQCLSA-N
MW461.44 g/mol
LogP3.87
Rot. Bonds7

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

benzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate (PubChem CID 91570781) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is benzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate
PubChem CID91570781
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Namebenzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate
SMILESC[C@H](N)C(=O)NCc1cccc(N(C(=O)OCc2ccccc2)c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C22H22F3N5O3/c1-14(26)20(31)27-12-16-8-5-9-17(10-16)30(19-11-18(28-29-19)22(23,24)25)21(32)33-13-15-6-3-2-4-7-15/h2-11,14H,12-13,26H2,1H3,(H,27,31)(H,28,29)/t14-/m0/s1
InChIKeyRUXCGRKKHOPXOM-AWEZNQCLSA-N
XLogP3.87
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.87
H-Bond Donors ≤ 53
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
2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 41490179
Benzyl 4-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]piperazine-1-carboxylate
CID 23014202
benzyl 1-(3-(((S)-2-(tert-butoxycarbonyl)aminopropanamido) methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ylcarbamate
CID 69455919
benzyl N-[1-[3-[[[(2S)-2-aminopropyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 69581372
benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 69581488
[1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate
CID 91385875
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
CID 91395916
benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate
CID 142540713
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(phenylmethoxymethyl)-1H-pyrazol-3-yl]urea
CID 156252345
benzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate
CID 175007831

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate?
The IUPAC name of benzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate (CID 91570781) is benzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate?
The canonical SMILES for benzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate is C[C@H](N)C(=O)NCc1cccc(N(C(=O)OCc2ccccc2)c2cc(C(F)(F)F)[nH]n2)c1.
What is the InChIKey of benzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate?
The InChIKey is RUXCGRKKHOPXOM-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(28-29-19)22(23,24)25)21(32)33-13-15-6-3-2-4-7-15/h2-11,14H,12-13,26H2,1H3,(H,27,31)(H,28,29)/t14-/m0/s1.
What are the key properties of benzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate?
benzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate has a molecular weight of 461.44 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate is sourced from PubChem (CID 91570781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).