[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone

C38H42F3N5O — CID 59815638

IUPAC[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone
SMILESCc1cc(-c2ccncc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C38H42F3N5O/c1-27-23-31(30-11-17-42-18-12-30)24-28(2)35(27)36(47)44-21-15-37(3,16-22-44)45-19-13-32(14-20-45)46(26-29-7-5-4-6-8-29)33-9-10-34(43-25-33)38(39,40)41/h4-12,17-18,23-25,32H,13-16,19-22,26H2,1-3H3
InChIKeyUBNORNDKGHAJEM-UHFFFAOYSA-N
MW641.78 g/mol
LogP7.95
Rot. Bonds7

About [4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone

[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone (PubChem CID 59815638) has the molecular formula C38H42F3N5O and a molecular weight of 641.78 g/mol. Its IUPAC name is [4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone
PubChem CID59815638
Molecular FormulaC38H42F3N5O
Molecular Weight641.78 g/mol
Exact Mass641.33
IUPAC Name[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone
SMILESCc1cc(-c2ccncc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C38H42F3N5O/c1-27-23-31(30-11-17-42-18-12-30)24-28(2)35(27)36(47)44-21-15-37(3,16-22-44)45-19-13-32(14-20-45)46(26-29-7-5-4-6-8-29)33-9-10-34(43-25-33)38(39,40)41/h4-12,17-18,23-25,32H,13-16,19-22,26H2,1-3H3
InChIKeyUBNORNDKGHAJEM-UHFFFAOYSA-N
XLogP7.95
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone?
The IUPAC name of [4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone (CID 59815638) is [4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone.
What is the SMILES notation for [4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone?
The canonical SMILES for [4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone is Cc1cc(-c2ccncc2)cc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of [4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone?
The InChIKey is UBNORNDKGHAJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N5O/c1-27-23-31(30-11-17-42-18-12-30)24-28(2)35(27)36(47)44-21-15-37(3,16-22-44)45-19-13-32(14-20-45)46(26-29-7-5-4-6-8-29)33-9-10-34(43-25-33)38(39,40)41/h4-12,17-18,23-25,32H,13-16,19-22,26H2,1-3H3.
What are the key properties of [4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone?
[4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone has a molecular weight of 641.78 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[benzyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone is sourced from PubChem (CID 59815638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).