methyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate

C23H22F3N5O4 — CID 58832695

IUPACmethyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)c1
InChIInChI=1S/C23H22F3N5O4/c1-13(27)20(32)28-12-14-5-3-8-17(9-14)31-18(11-19(30-31)23(24,25)26)21(33)29-16-7-4-6-15(10-16)22(34)35-2/h3-11,13H,12,27H2,1-2H3,(H,28,32)(H,29,33)/t13-/m0/s1
InChIKeyVUTHZMJKEGZYJL-ZDUSSCGKSA-N
MW489.45 g/mol
LogP2.89
Rot. Bonds7

About methyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate

methyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate (PubChem CID 58832695) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is methyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate
PubChem CID58832695
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Namemethyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)c1
InChIInChI=1S/C23H22F3N5O4/c1-13(27)20(32)28-12-14-5-3-8-17(9-14)31-18(11-19(30-31)23(24,25)26)21(33)29-16-7-4-6-15(10-16)22(34)35-2/h3-11,13H,12,27H2,1-2H3,(H,28,32)(H,29,33)/t13-/m0/s1
InChIKeyVUTHZMJKEGZYJL-ZDUSSCGKSA-N
XLogP2.89
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate (CID 58832695) is methyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)c1.
What is the InChIKey of methyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate?
The InChIKey is VUTHZMJKEGZYJL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-13(27)20(32)28-12-14-5-3-8-17(9-14)31-18(11-19(30-31)23(24,25)26)21(33)29-16-7-4-6-15(10-16)22(34)35-2/h3-11,13H,12,27H2,1-2H3,(H,28,32)(H,29,33)/t13-/m0/s1.
What are the key properties of methyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate?
methyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate has a molecular weight of 489.45 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 58832695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).