(1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone

C21H24FN5O2 — CID 18115919

IUPAC(1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCCn1nnc2cc(C(=O)N3CCN(Cc4ccc(OC)c(F)c4)CC3)ccc21
InChIInChI=1S/C21H24FN5O2/c1-3-27-19-6-5-16(13-18(19)23-24-27)21(28)26-10-8-25(9-11-26)14-15-4-7-20(29-2)17(22)12-15/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyMPGWEARFVMQEPS-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.56
Rot. Bonds5

About (1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone

(1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 18115919) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID18115919
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name(1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCCn1nnc2cc(C(=O)N3CCN(Cc4ccc(OC)c(F)c4)CC3)ccc21
InChIInChI=1S/C21H24FN5O2/c1-3-27-19-6-5-16(13-18(19)23-24-27)21(28)26-10-8-25(9-11-26)14-15-4-7-20(29-2)17(22)12-15/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyMPGWEARFVMQEPS-UHFFFAOYSA-N
XLogP2.56
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 38387818
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931
[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 30855256
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 31329729
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
(1-ethylbenzotriazol-5-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9397847
(2,5-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115973
(1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849984
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 31533384

Frequently Asked Questions

What is the IUPAC name of (1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 18115919) is (1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone is CCn1nnc2cc(C(=O)N3CCN(Cc4ccc(OC)c(F)c4)CC3)ccc21.
What is the InChIKey of (1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is MPGWEARFVMQEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-3-27-19-6-5-16(13-18(19)23-24-27)21(28)26-10-8-25(9-11-26)14-15-4-7-20(29-2)17(22)12-15/h4-7,12-13H,3,8-11,14H2,1-2H3.
What are the key properties of (1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
(1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 397.45 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 18115919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).