3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

C27H24F3N5O5 — CID 117075090

IUPAC3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cn3)c2)cc(OC)c1OC
InChIInChI=1S/C27H24F3N5O5/c1-38-22-12-19(13-23(39-2)24(22)40-3)32-25(36)16-6-4-9-21(10-16)35-15-20(14-31-35)34-26(37)33-18-8-5-7-17(11-18)27(28,29)30/h4-15H,1-3H3,(H,32,36)(H2,33,34,37)
InChIKeyOBRATIBMDRYPTM-UHFFFAOYSA-N
MW555.51 g/mol
LogP5.81
Rot. Bonds8

About 3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 117075090) has the molecular formula C27H24F3N5O5 and a molecular weight of 555.51 g/mol. Its IUPAC name is 3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
PubChem CID117075090
Molecular FormulaC27H24F3N5O5
Molecular Weight555.51 g/mol
Exact Mass555.17
IUPAC Name3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cn3)c2)cc(OC)c1OC
InChIInChI=1S/C27H24F3N5O5/c1-38-22-12-19(13-23(39-2)24(22)40-3)32-25(36)16-6-4-9-21(10-16)35-15-20(14-31-35)34-26(37)33-18-8-5-7-17(11-18)27(28,29)30/h4-15H,1-3H3,(H,32,36)(H2,33,34,37)
InChIKeyOBRATIBMDRYPTM-UHFFFAOYSA-N
XLogP5.81
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The IUPAC name of 3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (CID 117075090) is 3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.
What is the SMILES notation for 3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The canonical SMILES for 3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cn3)c2)cc(OC)c1OC.
What is the InChIKey of 3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The InChIKey is OBRATIBMDRYPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O5/c1-38-22-12-19(13-23(39-2)24(22)40-3)32-25(36)16-6-4-9-21(10-16)35-15-20(14-31-35)34-26(37)33-18-8-5-7-17(11-18)27(28,29)30/h4-15H,1-3H3,(H,32,36)(H2,33,34,37).
What are the key properties of 3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 555.51 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 117075090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).