[5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C50H52F6N10O2 — CID 123736718

IUPAC[5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2ccn(CCC3CCCN(C(=O)c4cc(C)ccc4-c4cnccn4)C3CNc3ccc(C(F)(F)F)cn3)n2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C50H52F6N10O2/c1-31-8-12-37(39(24-31)47(67)65-20-4-6-33(3)43(65)29-61-45-14-10-35(26-59-45)49(51,52)53)41-17-23-64(63-41)22-16-34-7-5-21-66(44(34)30-62-46-15-11-36(27-60-46)50(54,55)56)48(68)40-25-32(2)9-13-38(40)42-28-57-18-19-58-42/h8-15,17-19,23-28,33-34,43-44H,4-7,16,20-22,29-30H2,1-3H3,(H,59,61)(H,60,62)
InChIKeyUPEAURWAYPFCES-UHFFFAOYSA-N
MW939.02 g/mol
LogP10.23
Rot. Bonds13

About [5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

[5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 123736718) has the molecular formula C50H52F6N10O2 and a molecular weight of 939.02 g/mol. Its IUPAC name is [5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID123736718
Molecular FormulaC50H52F6N10O2
Molecular Weight939.02 g/mol
Exact Mass938.42
IUPAC Name[5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2ccn(CCC3CCCN(C(=O)c4cc(C)ccc4-c4cnccn4)C3CNc3ccc(C(F)(F)F)cn3)n2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C50H52F6N10O2/c1-31-8-12-37(39(24-31)47(67)65-20-4-6-33(3)43(65)29-61-45-14-10-35(26-59-45)49(51,52)53)41-17-23-64(63-41)22-16-34-7-5-21-66(44(34)30-62-46-15-11-36(27-60-46)50(54,55)56)48(68)40-25-32(2)9-13-38(40)42-28-57-18-19-58-42/h8-15,17-19,23-28,33-34,43-44H,4-7,16,20-22,29-30H2,1-3H3,(H,59,61)(H,60,62)
InChIKeyUPEAURWAYPFCES-UHFFFAOYSA-N
XLogP10.23
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.02
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

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CID 54596764
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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 123736718) is [5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(-c2ccn(CCC3CCCN(C(=O)c4cc(C)ccc4-c4cnccn4)C3CNc3ccc(C(F)(F)F)cn3)n2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of [5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is UPEAURWAYPFCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52F6N10O2/c1-31-8-12-37(39(24-31)47(67)65-20-4-6-33(3)43(65)29-61-45-14-10-35(26-59-45)49(51,52)53)41-17-23-64(63-41)22-16-34-7-5-21-66(44(34)30-62-46-15-11-36(27-60-46)50(54,55)56)48(68)40-25-32(2)9-13-38(40)42-28-57-18-19-58-42/h8-15,17-19,23-28,33-34,43-44H,4-7,16,20-22,29-30H2,1-3H3,(H,59,61)(H,60,62).
What are the key properties of [5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
[5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 939.02 g/mol, XLogP of 10.23, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[1-[2-[1-(5-methyl-2-pyrazin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]ethyl]pyrazol-3-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123736718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).