4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine

C27H41F2N5O2S — CID 73027183

IUPAC4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)CC(c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C27H41F2N5O2S/c1-18(2)27-31-30-20(4)34(27)25-8-10-32(11-9-25)19(3)14-26(22-15-23(28)17-24(29)16-22)21-6-12-33(13-7-21)37(5,35)36/h15-19,21,25-26H,6-14H2,1-5H3
InChIKeyKMMMBOBRVYEPRQ-UHFFFAOYSA-N
MW537.72 g/mol
LogP4.86
Rot. Bonds8

About 4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine

4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine (PubChem CID 73027183) has the molecular formula C27H41F2N5O2S and a molecular weight of 537.72 g/mol. Its IUPAC name is 4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine
PubChem CID73027183
Molecular FormulaC27H41F2N5O2S
Molecular Weight537.72 g/mol
Exact Mass537.29
IUPAC Name4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)CC(c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C27H41F2N5O2S/c1-18(2)27-31-30-20(4)34(27)25-8-10-32(11-9-25)19(3)14-26(22-15-23(28)17-24(29)16-22)21-6-12-33(13-7-21)37(5,35)36/h15-19,21,25-26H,6-14H2,1-5H3
InChIKeyKMMMBOBRVYEPRQ-UHFFFAOYSA-N
XLogP4.86
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.72
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine?
The IUPAC name of 4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine (CID 73027183) is 4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine?
The canonical SMILES for 4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine is Cc1nnc(C(C)C)n1C1CCN(C(C)CC(c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of 4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine?
The InChIKey is KMMMBOBRVYEPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F2N5O2S/c1-18(2)27-31-30-20(4)34(27)25-8-10-32(11-9-25)19(3)14-26(22-15-23(28)17-24(29)16-22)21-6-12-33(13-7-21)37(5,35)36/h15-19,21,25-26H,6-14H2,1-5H3.
What are the key properties of 4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine?
4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine has a molecular weight of 537.72 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 73027183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).