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

C33H29F3N6O — CID 119098984

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-1-ylmethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5ccccc45)CC3)nc2)c1
InChIInChI=1S/C33H29F3N6O/c1-21-17-28(40-31(18-21)41-30-19-24(11-14-37-30)33(34,35)36)23-9-10-29(38-20-23)39-25-12-15-42(16-13-25)32(43)27-8-4-6-22-5-2-3-7-26(22)27/h2-11,14,17-20,25H,12-13,15-16H2,1H3,(H,38,39)(H,37,40,41)
InChIKeyOIPIXAMVLABABT-UHFFFAOYSA-N
MW582.63 g/mol
LogP7.48
Rot. Bonds6

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

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 119098984) has the molecular formula C33H29F3N6O and a molecular weight of 582.63 g/mol. Its IUPAC name is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-1-ylmethanone
PubChem CID119098984
Molecular FormulaC33H29F3N6O
Molecular Weight582.63 g/mol
Exact Mass582.24
IUPAC Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-1-ylmethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5ccccc45)CC3)nc2)c1
InChIInChI=1S/C33H29F3N6O/c1-21-17-28(40-31(18-21)41-30-19-24(11-14-37-30)33(34,35)36)23-9-10-29(38-20-23)39-25-12-15-42(16-13-25)32(43)27-8-4-6-22-5-2-3-7-26(22)27/h2-11,14,17-20,25H,12-13,15-16H2,1H3,(H,38,39)(H,37,40,41)
InChIKeyOIPIXAMVLABABT-UHFFFAOYSA-N
XLogP7.48
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-1-ylmethanone (CID 119098984) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-1-ylmethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5ccccc45)CC3)nc2)c1.
What is the InChIKey of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is OIPIXAMVLABABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O/c1-21-17-28(40-31(18-21)41-30-19-24(11-14-37-30)33(34,35)36)23-9-10-29(38-20-23)39-25-12-15-42(16-13-25)32(43)27-8-4-6-22-5-2-3-7-26(22)27/h2-11,14,17-20,25H,12-13,15-16H2,1H3,(H,38,39)(H,37,40,41).
What are the key properties of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-1-ylmethanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 582.63 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 119098984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).