[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate

C30H30F3N5O3 — CID 118355992

IUPAC[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C30H30F3N5O3/c1-18(2)26(35)29(40)41-27(20-9-4-3-5-10-20)21-11-7-12-22(15-21)36-28(39)24-16-25(30(31,32)33)37-38(24)23-13-6-8-19(14-23)17-34/h3-16,18,26-27H,17,34-35H2,1-2H3,(H,36,39)/t26-,27?/m0/s1
InChIKeyOQCWFOUCOSAWQU-QBHOUYDASA-N
MW565.60 g/mol
LogP5.22
Rot. Bonds9

About [[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate

[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 118355992) has the molecular formula C30H30F3N5O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is [[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate
PubChem CID118355992
Molecular FormulaC30H30F3N5O3
Molecular Weight565.60 g/mol
Exact Mass565.23
IUPAC Name[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C30H30F3N5O3/c1-18(2)26(35)29(40)41-27(20-9-4-3-5-10-20)21-11-7-12-22(15-21)36-28(39)24-16-25(30(31,32)33)37-38(24)23-13-6-8-19(14-23)17-34/h3-16,18,26-27H,17,34-35H2,1-2H3,(H,36,39)/t26-,27?/m0/s1
InChIKeyOQCWFOUCOSAWQU-QBHOUYDASA-N
XLogP5.22
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate (CID 118355992) is [[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of [[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is OQCWFOUCOSAWQU-QBHOUYDASA-N. The full InChI is InChI=1S/C30H30F3N5O3/c1-18(2)26(35)29(40)41-27(20-9-4-3-5-10-20)21-11-7-12-22(15-21)36-28(39)24-16-25(30(31,32)33)37-38(24)23-13-6-8-19(14-23)17-34/h3-16,18,26-27H,17,34-35H2,1-2H3,(H,36,39)/t26-,27?/m0/s1.
What are the key properties of [[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate?
[[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 565.60 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-phenylmethyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 118355992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).