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

C31H32F3N7O — CID 119098967

IUPAC[3-(dimethylamino)phenyl]-[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)c4cccc(N(C)C)c4)CC3)nc2)c1
InChIInChI=1S/C31H32F3N7O/c1-20-15-26(38-29(16-20)39-28-18-23(9-12-35-28)31(32,33)34)22-7-8-27(36-19-22)37-24-10-13-41(14-11-24)30(42)21-5-4-6-25(17-21)40(2)3/h4-9,12,15-19,24H,10-11,13-14H2,1-3H3,(H,36,37)(H,35,38,39)
InChIKeyHXXLRFMXKXXJTD-UHFFFAOYSA-N
MW575.64 g/mol
LogP6.39
Rot. Bonds7

About [3-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

[3-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098967) has the molecular formula C31H32F3N7O and a molecular weight of 575.64 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119098967
Molecular FormulaC31H32F3N7O
Molecular Weight575.64 g/mol
Exact Mass575.26
IUPAC Name[3-(dimethylamino)phenyl]-[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)c4cccc(N(C)C)c4)CC3)nc2)c1
InChIInChI=1S/C31H32F3N7O/c1-20-15-26(38-29(16-20)39-28-18-23(9-12-35-28)31(32,33)34)22-7-8-27(36-19-22)37-24-10-13-41(14-11-24)30(42)21-5-4-6-25(17-21)40(2)3/h4-9,12,15-19,24H,10-11,13-14H2,1-3H3,(H,36,37)(H,35,38,39)
InChIKeyHXXLRFMXKXXJTD-UHFFFAOYSA-N
XLogP6.39
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of [3-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098967) is [3-(dimethylamino)phenyl]-[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 [3-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [3-(dimethylamino)phenyl]-[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)c4cccc(N(C)C)c4)CC3)nc2)c1.
What is the InChIKey of [3-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is HXXLRFMXKXXJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O/c1-20-15-26(38-29(16-20)39-28-18-23(9-12-35-28)31(32,33)34)22-7-8-27(36-19-22)37-24-10-13-41(14-11-24)30(42)21-5-4-6-25(17-21)40(2)3/h4-9,12,15-19,24H,10-11,13-14H2,1-3H3,(H,36,37)(H,35,38,39).
What are the key properties of [3-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
[3-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 575.64 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119098967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).