1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

C19H27F2N5 — CID 70755836

IUPAC1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
SMILESCCn1c(CN(C)C)nnc1C1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C19H27F2N5/c1-4-26-17(13-24(2)3)22-23-19(26)14-8-10-25(11-9-14)12-15-6-5-7-16(20)18(15)21/h5-7,14H,4,8-13H2,1-3H3
InChIKeyCTKVPSCMBGPJEC-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.02
Rot. Bonds6

About 1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine (PubChem CID 70755836) has the molecular formula C19H27F2N5 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
PubChem CID70755836
Molecular FormulaC19H27F2N5
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
SMILESCCn1c(CN(C)C)nnc1C1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C19H27F2N5/c1-4-26-17(13-24(2)3)22-23-19(26)14-8-10-25(11-9-14)12-15-6-5-7-16(20)18(15)21/h5-7,14H,4,8-13H2,1-3H3
InChIKeyCTKVPSCMBGPJEC-UHFFFAOYSA-N
XLogP3.02
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine (CID 70755836) is 1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine is CCn1c(CN(C)C)nnc1C1CCN(Cc2cccc(F)c2F)CC1.
What is the InChIKey of 1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The InChIKey is CTKVPSCMBGPJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N5/c1-4-26-17(13-24(2)3)22-23-19(26)14-8-10-25(11-9-14)12-15-6-5-7-16(20)18(15)21/h5-7,14H,4,8-13H2,1-3H3.
What are the key properties of 1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine has a molecular weight of 363.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 70755836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).