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

C35H31F3N6O — CID 119099047

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-phenylphenyl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(-c5ccccc5)c4)CC3)nc2)c1
InChIInChI=1S/C35H31F3N6O/c1-23-18-30(42-33(19-23)43-32-21-28(12-15-39-32)35(36,37)38)27-10-11-31(40-22-27)41-29-13-16-44(17-14-29)34(45)26-9-5-8-25(20-26)24-6-3-2-4-7-24/h2-12,15,18-22,29H,13-14,16-17H2,1H3,(H,40,41)(H,39,42,43)
InChIKeySYVLXMQXJCKHKU-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]-(3-phenylphenyl)methanone

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-phenylphenyl)methanone (PubChem CID 119099047) 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]-(3-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-phenylphenyl)methanone
PubChem CID119099047
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]-(3-phenylphenyl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(-c5ccccc5)c4)CC3)nc2)c1
InChIInChI=1S/C35H31F3N6O/c1-23-18-30(42-33(19-23)43-32-21-28(12-15-39-32)35(36,37)38)27-10-11-31(40-22-27)41-29-13-16-44(17-14-29)34(45)26-9-5-8-25(20-26)24-6-3-2-4-7-24/h2-12,15,18-22,29H,13-14,16-17H2,1H3,(H,40,41)(H,39,42,43)
InChIKeySYVLXMQXJCKHKU-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

Analyze [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-phenylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-(3-phenylphenyl)methanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-phenylphenyl)methanone (CID 119099047) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-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]-(3-phenylphenyl)methanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-phenylphenyl)methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(-c5ccccc5)c4)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]-(3-phenylphenyl)methanone?
The InChIKey is SYVLXMQXJCKHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N6O/c1-23-18-30(42-33(19-23)43-32-21-28(12-15-39-32)35(36,37)38)27-10-11-31(40-22-27)41-29-13-16-44(17-14-29)34(45)26-9-5-8-25(20-26)24-6-3-2-4-7-24/h2-12,15,18-22,29H,13-14,16-17H2,1H3,(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]-(3-phenylphenyl)methanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-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]-(3-phenylphenyl)methanone is sourced from PubChem (CID 119099047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).