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

C26H25F5N4O2 — CID 121281517

IUPAC[4,4-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone
SMILESCc1ccc(OCc2ccccc2)c(C(=O)N2CCC(F)(F)CC2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C26H25F5N4O2/c1-17-7-9-21(37-16-18-5-3-2-4-6-18)23(34-17)24(36)35-12-11-25(27,28)13-20(35)15-33-22-10-8-19(14-32-22)26(29,30)31/h2-10,14,20H,11-13,15-16H2,1H3,(H,32,33)
InChIKeyJHPPLTMTHALRIB-UHFFFAOYSA-N
MW520.50 g/mol
LogP5.73
Rot. Bonds7

About [4,4-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone

[4,4-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone (PubChem CID 121281517) has the molecular formula C26H25F5N4O2 and a molecular weight of 520.50 g/mol. Its IUPAC name is [4,4-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4,4-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone
PubChem CID121281517
Molecular FormulaC26H25F5N4O2
Molecular Weight520.50 g/mol
Exact Mass520.19
IUPAC Name[4,4-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone
SMILESCc1ccc(OCc2ccccc2)c(C(=O)N2CCC(F)(F)CC2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C26H25F5N4O2/c1-17-7-9-21(37-16-18-5-3-2-4-6-18)23(34-17)24(36)35-12-11-25(27,28)13-20(35)15-33-22-10-8-19(14-32-22)26(29,30)31/h2-10,14,20H,11-13,15-16H2,1H3,(H,32,33)
InChIKeyJHPPLTMTHALRIB-UHFFFAOYSA-N
XLogP5.73
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone?
The IUPAC name of [4,4-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone (CID 121281517) is [4,4-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone.
What is the SMILES notation for [4,4-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone?
The canonical SMILES for [4,4-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone is Cc1ccc(OCc2ccccc2)c(C(=O)N2CCC(F)(F)CC2CNc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of [4,4-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone?
The InChIKey is JHPPLTMTHALRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N4O2/c1-17-7-9-21(37-16-18-5-3-2-4-6-18)23(34-17)24(36)35-12-11-25(27,28)13-20(35)15-33-22-10-8-19(14-32-22)26(29,30)31/h2-10,14,20H,11-13,15-16H2,1H3,(H,32,33).
What are the key properties of [4,4-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone?
[4,4-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone has a molecular weight of 520.50 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-phenylmethoxy-2-pyridinyl)methanone is sourced from PubChem (CID 121281517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).