3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide

C30H28F3N7O2 — CID 119098952

IUPAC3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(C(N)=O)c4)CC3)nc2)c1
InChIInChI=1S/C30H28F3N7O2/c1-18-13-24(38-27(14-18)39-26-16-22(7-10-35-26)30(31,32)33)21-5-6-25(36-17-21)37-23-8-11-40(12-9-23)29(42)20-4-2-3-19(15-20)28(34)41/h2-7,10,13-17,23H,8-9,11-12H2,1H3,(H2,34,41)(H,36,37)(H,35,38,39)
InChIKeyOTFCLNUEFNOGNP-UHFFFAOYSA-N
MW575.60 g/mol
LogP5.43
Rot. Bonds7

About 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide

3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide (PubChem CID 119098952) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide.

Molecular Properties

Compound Name3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide
PubChem CID119098952
Molecular FormulaC30H28F3N7O2
Molecular Weight575.60 g/mol
Exact Mass575.23
IUPAC Name3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(C(N)=O)c4)CC3)nc2)c1
InChIInChI=1S/C30H28F3N7O2/c1-18-13-24(38-27(14-18)39-26-16-22(7-10-35-26)30(31,32)33)21-5-6-25(36-17-21)37-23-8-11-40(12-9-23)29(42)20-4-2-3-19(15-20)28(34)41/h2-7,10,13-17,23H,8-9,11-12H2,1H3,(H2,34,41)(H,36,37)(H,35,38,39)
InChIKeyOTFCLNUEFNOGNP-UHFFFAOYSA-N
XLogP5.43
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide?
The IUPAC name of 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide (CID 119098952) is 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide.
What is the SMILES notation for 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide?
The canonical SMILES for 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(C(N)=O)c4)CC3)nc2)c1.
What is the InChIKey of 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide?
The InChIKey is OTFCLNUEFNOGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2/c1-18-13-24(38-27(14-18)39-26-16-22(7-10-35-26)30(31,32)33)21-5-6-25(36-17-21)37-23-8-11-40(12-9-23)29(42)20-4-2-3-19(15-20)28(34)41/h2-7,10,13-17,23H,8-9,11-12H2,1H3,(H2,34,41)(H,36,37)(H,35,38,39).
What are the key properties of 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide?
3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide has a molecular weight of 575.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzamide is sourced from PubChem (CID 119098952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).