(4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C18H18ClF3N4O2 — CID 91892375

IUPAC(4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1cc(Cl)ccc1C(=O)N1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1
InChIInChI=1S/C18H18ClF3N4O2/c1-11-23-15(18(20,21)22)10-16(24-11)25-5-7-26(8-6-25)17(27)13-4-3-12(19)9-14(13)28-2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyMQHBQLGFOGVCLX-UHFFFAOYSA-N
MW414.82 g/mol
LogP3.43
Rot. Bonds3

About (4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 91892375) has the molecular formula C18H18ClF3N4O2 and a molecular weight of 414.82 g/mol. Its IUPAC name is (4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID91892375
Molecular FormulaC18H18ClF3N4O2
Molecular Weight414.82 g/mol
Exact Mass414.11
IUPAC Name(4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1cc(Cl)ccc1C(=O)N1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1
InChIInChI=1S/C18H18ClF3N4O2/c1-11-23-15(18(20,21)22)10-16(24-11)25-5-7-26(8-6-25)17(27)13-4-3-12(19)9-14(13)28-2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyMQHBQLGFOGVCLX-UHFFFAOYSA-N
XLogP3.43
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 91892375) is (4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is COc1cc(Cl)ccc1C(=O)N1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1.
What is the InChIKey of (4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is MQHBQLGFOGVCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O2/c1-11-23-15(18(20,21)22)10-16(24-11)25-5-7-26(8-6-25)17(27)13-4-3-12(19)9-14(13)28-2/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of (4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 414.82 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 91892375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).