2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine

C18H22F2N4 — CID 87052194

IUPAC2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine
SMILESFc1ccc(CN2CCCCC2c2nncn2CC2CC2)cc1F
InChIInChI=1S/C18H22F2N4/c19-15-7-6-14(9-16(15)20)11-23-8-2-1-3-17(23)18-22-21-12-24(18)10-13-4-5-13/h6-7,9,12-13,17H,1-5,8,10-11H2
InChIKeySCYXZXLBTWVIPH-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.69
Rot. Bonds5

About 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine

2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine (PubChem CID 87052194) has the molecular formula C18H22F2N4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine.

Molecular Properties

Compound Name2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine
PubChem CID87052194
Molecular FormulaC18H22F2N4
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine
SMILESFc1ccc(CN2CCCCC2c2nncn2CC2CC2)cc1F
InChIInChI=1S/C18H22F2N4/c19-15-7-6-14(9-16(15)20)11-23-8-2-1-3-17(23)18-22-21-12-24(18)10-13-4-5-13/h6-7,9,12-13,17H,1-5,8,10-11H2
InChIKeySCYXZXLBTWVIPH-UHFFFAOYSA-N
XLogP3.69
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine?
The IUPAC name of 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine (CID 87052194) is 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine.
What is the SMILES notation for 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine?
The canonical SMILES for 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine is Fc1ccc(CN2CCCCC2c2nncn2CC2CC2)cc1F.
What is the InChIKey of 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine?
The InChIKey is SCYXZXLBTWVIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4/c19-15-7-6-14(9-16(15)20)11-23-8-2-1-3-17(23)18-22-21-12-24(18)10-13-4-5-13/h6-7,9,12-13,17H,1-5,8,10-11H2.
What are the key properties of 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine?
2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine has a molecular weight of 332.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine is sourced from PubChem (CID 87052194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).