4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

C24H14ClF3N4O — CID 25152646

IUPAC4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(-c2ccc3c(c2)[nH]c2ncncc23)c1
InChIInChI=1S/C24H14ClF3N4O/c25-20-7-5-14(23(33)31-16-3-1-2-15(10-16)24(26,27)28)8-18(20)13-4-6-17-19-11-29-12-30-22(19)32-21(17)9-13/h1-12H,(H,31,33)(H,29,30,32)
InChIKeyRDFDNFUCOZXYTD-UHFFFAOYSA-N
MW466.85 g/mol
LogP6.70
Rot. Bonds3

About 4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 25152646) has the molecular formula C24H14ClF3N4O and a molecular weight of 466.85 g/mol. Its IUPAC name is 4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID25152646
Molecular FormulaC24H14ClF3N4O
Molecular Weight466.85 g/mol
Exact Mass466.08
IUPAC Name4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(-c2ccc3c(c2)[nH]c2ncncc23)c1
InChIInChI=1S/C24H14ClF3N4O/c25-20-7-5-14(23(33)31-16-3-1-2-15(10-16)24(26,27)28)8-18(20)13-4-6-17-19-11-29-12-30-22(19)32-21(17)9-13/h1-12H,(H,31,33)(H,29,30,32)
InChIKeyRDFDNFUCOZXYTD-UHFFFAOYSA-N
XLogP6.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.85
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 157374386
2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 87761144
3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 25153897
N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 58829369
3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 25153485
4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58396685
1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide
CID 59743095
2-amino-5-chloro-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 114921483
3-(3-aminophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 69043668
1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
CID 24947591
2,3-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-dihydroquinoxaline-6-carboxamide
CID 23474550
2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109268891

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide (CID 25152646) is 4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(-c2ccc3c(c2)[nH]c2ncncc23)c1.
What is the InChIKey of 4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RDFDNFUCOZXYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF3N4O/c25-20-7-5-14(23(33)31-16-3-1-2-15(10-16)24(26,27)28)8-18(20)13-4-6-17-19-11-29-12-30-22(19)32-21(17)9-13/h1-12H,(H,31,33)(H,29,30,32).
What are the key properties of 4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 466.85 g/mol, XLogP of 6.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25152646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).