N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C27H24F3N5O3 — CID 52939107

IUPACN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIInChI=1S/C27H24F3N5O3/c1-16-6-9-20(33-25(36)18-4-3-5-19(12-18)27(28,29)30)13-22(16)26(37)34-23-14-32-35(24(23)31)15-17-7-10-21(38-2)11-8-17/h3-14H,15,31H2,1-2H3,(H,33,36)(H,34,37)
InChIKeySEWJJWOMZOWVHC-UHFFFAOYSA-N
MW523.52 g/mol
LogP5.35
Rot. Bonds7

About N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 52939107) has the molecular formula C27H24F3N5O3 and a molecular weight of 523.52 g/mol. Its IUPAC name is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID52939107
Molecular FormulaC27H24F3N5O3
Molecular Weight523.52 g/mol
Exact Mass523.18
IUPAC NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIInChI=1S/C27H24F3N5O3/c1-16-6-9-20(33-25(36)18-4-3-5-19(12-18)27(28,29)30)13-22(16)26(37)34-23-14-32-35(24(23)31)15-17-7-10-21(38-2)11-8-17/h3-14H,15,31H2,1-2H3,(H,33,36)(H,34,37)
InChIKeySEWJJWOMZOWVHC-UHFFFAOYSA-N
XLogP5.35
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 52939107) is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)c2N)cc1.
What is the InChIKey of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is SEWJJWOMZOWVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O3/c1-16-6-9-20(33-25(36)18-4-3-5-19(12-18)27(28,29)30)13-22(16)26(37)34-23-14-32-35(24(23)31)15-17-7-10-21(38-2)11-8-17/h3-14H,15,31H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 523.52 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 52939107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).