[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone

C19H23FN4O2 — CID 87052160

IUPAC[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCC2c2nncn2CC2CC2)cc1F
InChIInChI=1S/C19H23FN4O2/c1-26-17-8-7-14(10-15(17)20)19(25)24-9-3-2-4-16(24)18-22-21-12-23(18)11-13-5-6-13/h7-8,10,12-13,16H,2-6,9,11H2,1H3
InChIKeyXMSKDBHOAGHFHN-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.20
Rot. Bonds5

About [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone

[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 87052160) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID87052160
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCC2c2nncn2CC2CC2)cc1F
InChIInChI=1S/C19H23FN4O2/c1-26-17-8-7-14(10-15(17)20)19(25)24-9-3-2-4-16(24)18-22-21-12-23(18)11-13-5-6-13/h7-8,10,12-13,16H,2-6,9,11H2,1H3
InChIKeyXMSKDBHOAGHFHN-UHFFFAOYSA-N
XLogP3.20
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (CID 87052160) is [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCCCC2c2nncn2CC2CC2)cc1F.
What is the InChIKey of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is XMSKDBHOAGHFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-26-17-8-7-14(10-15(17)20)19(25)24-9-3-2-4-16(24)18-22-21-12-23(18)11-13-5-6-13/h7-8,10,12-13,16H,2-6,9,11H2,1H3.
What are the key properties of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 358.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 87052160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).