3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide

C30H26F3N5O2 — CID 25153485

IUPAC3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCCC(O)C3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C30H26F3N5O2/c1-17-4-6-21(13-25(17)18-5-7-24-26-14-34-16-35-28(26)37-27(24)11-18)36-29(40)19-9-20(30(31,32)33)12-22(10-19)38-8-2-3-23(39)15-38/h4-7,9-14,16,23,39H,2-3,8,15H2,1H3,(H,36,40)(H,34,35,37)
InChIKeyFWZDGUWLHYRHAL-UHFFFAOYSA-N
MW545.57 g/mol
LogP6.32
Rot. Bonds4

About 3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide

3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 25153485) has the molecular formula C30H26F3N5O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is 3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
PubChem CID25153485
Molecular FormulaC30H26F3N5O2
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC Name3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCCC(O)C3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C30H26F3N5O2/c1-17-4-6-21(13-25(17)18-5-7-24-26-14-34-16-35-28(26)37-27(24)11-18)36-29(40)19-9-20(30(31,32)33)12-22(10-19)38-8-2-3-23(39)15-38/h4-7,9-14,16,23,39H,2-3,8,15H2,1H3,(H,36,40)(H,34,35,37)
InChIKeyFWZDGUWLHYRHAL-UHFFFAOYSA-N
XLogP6.32
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 25153897
1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 157374386
4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 25152646
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-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
CID 90408857
3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 166658116
ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 46234241
N-(3-formamido-4-methylphenyl)-3-pyrrolidin-1-yl-5-(trifluoromethyl)benzamide
CID 130182759
N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86297092
N-[4-(3-methoxypiperidin-1-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 121141464
3-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-[4-methyl-3-(7-methyl-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 59268297
N-[4-methyl-3-(4-pyrazol-1-ylphenyl)phenyl]-3-(trifluoromethyl)benzamide
CID 46842664

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide (CID 25153485) is 3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(N3CCCC(O)C3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12.
What is the InChIKey of 3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is FWZDGUWLHYRHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O2/c1-17-4-6-21(13-25(17)18-5-7-24-26-14-34-16-35-28(26)37-27(24)11-18)36-29(40)19-9-20(30(31,32)33)12-22(10-19)38-8-2-3-23(39)15-38/h4-7,9-14,16,23,39H,2-3,8,15H2,1H3,(H,36,40)(H,34,35,37).
What are the key properties of 3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 545.57 g/mol, XLogP of 6.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25153485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).