5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole

C18H22ClF3N4O — CID 174804982

IUPAC5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2c(C(F)(F)F)c(Cl)cc(C3CCCCN3)c2o1
InChIInChI=1S/C18H22ClF3N4O/c1-10-9-23-6-7-26(10)17-25-15-14(18(20,21)22)12(19)8-11(16(15)27-17)13-4-2-3-5-24-13/h8,10,13,23-24H,2-7,9H2,1H3
InChIKeyLGPWQJVKBFXMJK-UHFFFAOYSA-N
MW402.85 g/mol
LogP4.11
Rot. Bonds2

About 5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole

5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 174804982) has the molecular formula C18H22ClF3N4O and a molecular weight of 402.85 g/mol. Its IUPAC name is 5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole
PubChem CID174804982
Molecular FormulaC18H22ClF3N4O
Molecular Weight402.85 g/mol
Exact Mass402.14
IUPAC Name5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2c(C(F)(F)F)c(Cl)cc(C3CCCCN3)c2o1
InChIInChI=1S/C18H22ClF3N4O/c1-10-9-23-6-7-26(10)17-25-15-14(18(20,21)22)12(19)8-11(16(15)27-17)13-4-2-3-5-24-13/h8,10,13,23-24H,2-7,9H2,1H3
InChIKeyLGPWQJVKBFXMJK-UHFFFAOYSA-N
XLogP4.11
TPSA53.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 5-chloro-N-methyl-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole-7-carboximidothioate
CID 144772530
5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole
CID 121331223
5-chloro-4-fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 121331380
[4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone
CID 176541870
[5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol
CID 121331236
5-chloro-4-methoxy-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole
CID 121331361
2-(2-methylpiperazin-1-yl)-7-(1,3-oxazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 121331314
5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide
CID 121331051
5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole
CID 121331050
4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole
CID 121331231
tert-butyl (3R)-4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331336
5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole
CID 121331429

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole (CID 174804982) is 5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole is CC1CNCCN1c1nc2c(C(F)(F)F)c(Cl)cc(C3CCCCN3)c2o1.
What is the InChIKey of 5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is LGPWQJVKBFXMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N4O/c1-10-9-23-6-7-26(10)17-25-15-14(18(20,21)22)12(19)8-11(16(15)27-17)13-4-2-3-5-24-13/h8,10,13,23-24H,2-7,9H2,1H3.
What are the key properties of 5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole?
5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 402.85 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylpiperazin-1-yl)-7-piperidin-2-yl-4-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 174804982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).