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

C35H31F3N6O2 — CID 119099039

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenoxyphenyl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)nc2)c1
InChIInChI=1S/C35H31F3N6O2/c1-23-19-30(42-33(20-23)43-32-21-26(13-16-39-32)35(36,37)38)25-9-12-31(40-22-25)41-27-14-17-44(18-15-27)34(45)24-7-10-29(11-8-24)46-28-5-3-2-4-6-28/h2-13,16,19-22,27H,14-15,17-18H2,1H3,(H,40,41)(H,39,42,43)
InChIKeyIBRXTNUBOQLDHO-UHFFFAOYSA-N
MW624.67 g/mol
LogP8.12
Rot. Bonds8

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

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenoxyphenyl)methanone (PubChem CID 119099039) has the molecular formula C35H31F3N6O2 and a molecular weight of 624.67 g/mol. Its IUPAC name is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenoxyphenyl)methanone
PubChem CID119099039
Molecular FormulaC35H31F3N6O2
Molecular Weight624.67 g/mol
Exact Mass624.25
IUPAC Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenoxyphenyl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)nc2)c1
InChIInChI=1S/C35H31F3N6O2/c1-23-19-30(42-33(20-23)43-32-21-26(13-16-39-32)35(36,37)38)25-9-12-31(40-22-25)41-27-14-17-44(18-15-27)34(45)24-7-10-29(11-8-24)46-28-5-3-2-4-6-28/h2-13,16,19-22,27H,14-15,17-18H2,1H3,(H,40,41)(H,39,42,43)
InChIKeyIBRXTNUBOQLDHO-UHFFFAOYSA-N
XLogP8.12
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.67
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-(4-phenoxyphenyl)methanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenoxyphenyl)methanone (CID 119099039) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenoxyphenyl)methanone.
What is the SMILES notation for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenoxyphenyl)methanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenoxyphenyl)methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc(Oc5ccccc5)cc4)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]-(4-phenoxyphenyl)methanone?
The InChIKey is IBRXTNUBOQLDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N6O2/c1-23-19-30(42-33(20-23)43-32-21-26(13-16-39-32)35(36,37)38)25-9-12-31(40-22-25)41-27-14-17-44(18-15-27)34(45)24-7-10-29(11-8-24)46-28-5-3-2-4-6-28/h2-13,16,19-22,27H,14-15,17-18H2,1H3,(H,40,41)(H,39,42,43).
What are the key properties of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenoxyphenyl)methanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenoxyphenyl)methanone has a molecular weight of 624.67 g/mol, XLogP of 8.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-(4-phenoxyphenyl)methanone is sourced from PubChem (CID 119099039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).