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

C35H31F3N6O — CID 119099006

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenylphenyl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc2)c1
InChIInChI=1S/C35H31F3N6O/c1-23-19-30(42-33(20-23)43-32-21-28(13-16-39-32)35(36,37)38)27-11-12-31(40-22-27)41-29-14-17-44(18-15-29)34(45)26-9-7-25(8-10-26)24-5-3-2-4-6-24/h2-13,16,19-22,29H,14-15,17-18H2,1H3,(H,40,41)(H,39,42,43)
InChIKeySOSIEIRSEQHQPA-UHFFFAOYSA-N
MW608.67 g/mol
LogP7.99
Rot. Bonds7

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

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 119099006) has the molecular formula C35H31F3N6O and a molecular weight of 608.67 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-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenylphenyl)methanone
PubChem CID119099006
Molecular FormulaC35H31F3N6O
Molecular Weight608.67 g/mol
Exact Mass608.25
IUPAC Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenylphenyl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc2)c1
InChIInChI=1S/C35H31F3N6O/c1-23-19-30(42-33(20-23)43-32-21-28(13-16-39-32)35(36,37)38)27-11-12-31(40-22-27)41-29-14-17-44(18-15-29)34(45)26-9-7-25(8-10-26)24-5-3-2-4-6-24/h2-13,16,19-22,29H,14-15,17-18H2,1H3,(H,40,41)(H,39,42,43)
InChIKeySOSIEIRSEQHQPA-UHFFFAOYSA-N
XLogP7.99
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 57.99
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]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenylphenyl)methanone (CID 119099006) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenylphenyl)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-phenylphenyl)methanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenylphenyl)methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc(-c5ccccc5)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-phenylphenyl)methanone?
The InChIKey is SOSIEIRSEQHQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N6O/c1-23-19-30(42-33(20-23)43-32-21-28(13-16-39-32)35(36,37)38)27-11-12-31(40-22-27)41-29-14-17-44(18-15-29)34(45)26-9-7-25(8-10-26)24-5-3-2-4-6-24/h2-13,16,19-22,29H,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-phenylphenyl)methanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 608.67 g/mol, XLogP of 7.99, 7 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]-(4-phenylphenyl)methanone is sourced from PubChem (CID 119099006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).