N-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide

C27H15F3N4OS — CID 154057735

IUPACN-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESN#Cc1ccc(-c2cc3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ncnc3s2)cc1
InChIInChI=1S/C27H15F3N4OS/c28-27(29,30)20-5-1-4-19(11-20)25(35)34-21-6-2-3-18(12-21)24-22-13-23(36-26(22)33-15-32-24)17-9-7-16(14-31)8-10-17/h1-13,15H,(H,34,35)
InChIKeyCBCBSQVZMPTYKP-UHFFFAOYSA-N
MW500.51 g/mol
LogP7.17
Rot. Bonds4

About N-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 154057735) has the molecular formula C27H15F3N4OS and a molecular weight of 500.51 g/mol. Its IUPAC name is N-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID154057735
Molecular FormulaC27H15F3N4OS
Molecular Weight500.51 g/mol
Exact Mass500.09
IUPAC NameN-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESN#Cc1ccc(-c2cc3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ncnc3s2)cc1
InChIInChI=1S/C27H15F3N4OS/c28-27(29,30)20-5-1-4-19(11-20)25(35)34-21-6-2-3-18(12-21)24-22-13-23(36-26(22)33-15-32-24)17-9-7-16(14-31)8-10-17/h1-13,15H,(H,34,35)
InChIKeyCBCBSQVZMPTYKP-UHFFFAOYSA-N
XLogP7.17
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 154057727
3-[[2-(4-cyanophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16552434
N-(2-pyridin-4-yl-5-thieno[2,3-d]pyrimidin-4-ylphenyl)-3-(trifluoromethyl)benzamide
CID 42607018
N-[3-[4-(hydroxycarbamoyl)phenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 10126715
N-(4-cyanophenyl)-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109164420
N-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 68861935
1-(4-chlorophenyl)-3-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 68952217
N-(3-cyanophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2488093
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 58970141
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 24969569
3-cyano-N-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]benzamide
CID 87237333
N-(3-formamidophenyl)-3-(trifluoromethyl)benzamide
CID 86646005

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 154057735) is N-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide is N#Cc1ccc(-c2cc3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ncnc3s2)cc1.
What is the InChIKey of N-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CBCBSQVZMPTYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F3N4OS/c28-27(29,30)20-5-1-4-19(11-20)25(35)34-21-6-2-3-18(12-21)24-22-13-23(36-26(22)33-15-32-24)17-9-7-16(14-31)8-10-17/h1-13,15H,(H,34,35).
What are the key properties of N-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 500.51 g/mol, XLogP of 7.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154057735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).