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

C33H29F3N6O2 — CID 119098964

IUPAC(6-hydroxynaphthalen-1-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)c4cccc5cc(O)ccc45)CC3)nc2)c1
InChIInChI=1S/C33H29F3N6O2/c1-20-15-28(40-31(16-20)41-30-18-23(9-12-37-30)33(34,35)36)22-5-8-29(38-19-22)39-24-10-13-42(14-11-24)32(44)27-4-2-3-21-17-25(43)6-7-26(21)27/h2-9,12,15-19,24,43H,10-11,13-14H2,1H3,(H,38,39)(H,37,40,41)
InChIKeyBCMPSCPNIMHCRB-UHFFFAOYSA-N
MW598.63 g/mol
LogP7.18
Rot. Bonds6

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

(6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098964) has the molecular formula C33H29F3N6O2 and a molecular weight of 598.63 g/mol. Its IUPAC name is (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119098964
Molecular FormulaC33H29F3N6O2
Molecular Weight598.63 g/mol
Exact Mass598.23
IUPAC Name(6-hydroxynaphthalen-1-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)c4cccc5cc(O)ccc45)CC3)nc2)c1
InChIInChI=1S/C33H29F3N6O2/c1-20-15-28(40-31(16-20)41-30-18-23(9-12-37-30)33(34,35)36)22-5-8-29(38-19-22)39-24-10-13-42(14-11-24)32(44)27-4-2-3-21-17-25(43)6-7-26(21)27/h2-9,12,15-19,24,43H,10-11,13-14H2,1H3,(H,38,39)(H,37,40,41)
InChIKeyBCMPSCPNIMHCRB-UHFFFAOYSA-N
XLogP7.18
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6-hydroxynaphthalen-1-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 (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098964) is (6-hydroxynaphthalen-1-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 (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (6-hydroxynaphthalen-1-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)c4cccc5cc(O)ccc45)CC3)nc2)c1.
What is the InChIKey of (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is BCMPSCPNIMHCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O2/c1-20-15-28(40-31(16-20)41-30-18-23(9-12-37-30)33(34,35)36)22-5-8-29(38-19-22)39-24-10-13-42(14-11-24)32(44)27-4-2-3-21-17-25(43)6-7-26(21)27/h2-9,12,15-19,24,43H,10-11,13-14H2,1H3,(H,38,39)(H,37,40,41).
What are the key properties of (6-hydroxynaphthalen-1-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
(6-hydroxynaphthalen-1-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 598.63 g/mol, XLogP of 7.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxynaphthalen-1-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 119098964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).