1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C23H22F3N7O2 — CID 46879864

IUPAC1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(-c2n[nH]c([C@H](C)N)n2)c1
InChIInChI=1S/C23H22F3N7O2/c1-13(27)20-29-21(31-30-20)14-7-5-8-16(10-14)33-17(11-19(32-33)23(24,25)26)22(34)28-12-15-6-3-4-9-18(15)35-2/h3-11,13H,12,27H2,1-2H3,(H,28,34)(H,29,30,31)/t13-/m0/s1
InChIKeyDKXCCLFELAQACW-ZDUSSCGKSA-N
MW485.47 g/mol
LogP3.63
Rot. Bonds7

About 1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46879864) has the molecular formula C23H22F3N7O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID46879864
Molecular FormulaC23H22F3N7O2
Molecular Weight485.47 g/mol
Exact Mass485.18
IUPAC Name1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(-c2n[nH]c([C@H](C)N)n2)c1
InChIInChI=1S/C23H22F3N7O2/c1-13(27)20-29-21(31-30-20)14-7-5-8-16(10-14)33-17(11-19(32-33)23(24,25)26)22(34)28-12-15-6-3-4-9-18(15)35-2/h3-11,13H,12,27H2,1-2H3,(H,28,34)(H,29,30,31)/t13-/m0/s1
InChIKeyDKXCCLFELAQACW-ZDUSSCGKSA-N
XLogP3.63
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46879864) is 1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(-c2n[nH]c([C@H](C)N)n2)c1.
What is the InChIKey of 1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DKXCCLFELAQACW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22F3N7O2/c1-13(27)20-29-21(31-30-20)14-7-5-8-16(10-14)33-17(11-19(32-33)23(24,25)26)22(34)28-12-15-6-3-4-9-18(15)35-2/h3-11,13H,12,27H2,1-2H3,(H,28,34)(H,29,30,31)/t13-/m0/s1.
What are the key properties of 1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(1S)-1-aminoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46879864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).