1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C23H29Cl2F3N4O3 — CID 70851829

IUPAC1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCCCCOC[C@H]1CN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CCN1c1ccc(Cl)c(OC)c1
InChIInChI=1S/C23H29Cl2F3N4O3/c1-4-5-10-35-14-17-12-30(8-9-31(17)16-6-7-18(24)19(11-16)34-3)20(33)13-32-15(2)21(25)22(29-32)23(26,27)28/h6-7,11,17H,4-5,8-10,12-14H2,1-3H3/t17-/m1/s1
InChIKeyJMMADUGLCRCMIE-QGZVFWFLSA-N
MW537.41 g/mol
LogP5.06
Rot. Bonds9

About 1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 70851829) has the molecular formula C23H29Cl2F3N4O3 and a molecular weight of 537.41 g/mol. Its IUPAC name is 1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID70851829
Molecular FormulaC23H29Cl2F3N4O3
Molecular Weight537.41 g/mol
Exact Mass536.16
IUPAC Name1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCCCCOC[C@H]1CN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CCN1c1ccc(Cl)c(OC)c1
InChIInChI=1S/C23H29Cl2F3N4O3/c1-4-5-10-35-14-17-12-30(8-9-31(17)16-6-7-18(24)19(11-16)34-3)20(33)13-32-15(2)21(25)22(29-32)23(26,27)28/h6-7,11,17H,4-5,8-10,12-14H2,1-3H3/t17-/m1/s1
InChIKeyJMMADUGLCRCMIE-QGZVFWFLSA-N
XLogP5.06
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 70851829) is 1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is CCCCOC[C@H]1CN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CCN1c1ccc(Cl)c(OC)c1.
What is the InChIKey of 1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is JMMADUGLCRCMIE-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29Cl2F3N4O3/c1-4-5-10-35-14-17-12-30(8-9-31(17)16-6-7-18(24)19(11-16)34-3)20(33)13-32-15(2)21(25)22(29-32)23(26,27)28/h6-7,11,17H,4-5,8-10,12-14H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 537.41 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 70851829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).