(5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

C32H30F3N9O — CID 119098955

IUPAC(5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4nn(-c5ccccc5)nc4C)CC3)nc2)c1
InChIInChI=1S/C32H30F3N9O/c1-20-16-26(39-29(17-20)40-28-18-23(10-13-36-28)32(33,34)35)22-8-9-27(37-19-22)38-24-11-14-43(15-12-24)31(45)30-21(2)41-44(42-30)25-6-4-3-5-7-25/h3-10,13,16-19,24H,11-12,14-15H2,1-2H3,(H,37,38)(H,36,39,40)
InChIKeyCEEACNTXBCOPCC-UHFFFAOYSA-N
MW613.65 g/mol
LogP6.22
Rot. Bonds7

About (5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

(5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098955) has the molecular formula C32H30F3N9O and a molecular weight of 613.65 g/mol. Its IUPAC name is (5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119098955
Molecular FormulaC32H30F3N9O
Molecular Weight613.65 g/mol
Exact Mass613.25
IUPAC Name(5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4nn(-c5ccccc5)nc4C)CC3)nc2)c1
InChIInChI=1S/C32H30F3N9O/c1-20-16-26(39-29(17-20)40-28-18-23(10-13-36-28)32(33,34)35)22-8-9-27(37-19-22)38-24-11-14-43(15-12-24)31(45)30-21(2)41-44(42-30)25-6-4-3-5-7-25/h3-10,13,16-19,24H,11-12,14-15H2,1-2H3,(H,37,38)(H,36,39,40)
InChIKeyCEEACNTXBCOPCC-UHFFFAOYSA-N
XLogP6.22
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.65
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098955) is (5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4nn(-c5ccccc5)nc4C)CC3)nc2)c1.
What is the InChIKey of (5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is CEEACNTXBCOPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N9O/c1-20-16-26(39-29(17-20)40-28-18-23(10-13-36-28)32(33,34)35)22-8-9-27(37-19-22)38-24-11-14-43(15-12-24)31(45)30-21(2)41-44(42-30)25-6-4-3-5-7-25/h3-10,13,16-19,24H,11-12,14-15H2,1-2H3,(H,37,38)(H,36,39,40).
What are the key properties of (5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
(5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 613.65 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyltriazol-4-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119098955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).