[3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone

C27H23F9N4O — CID 42802648

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)nc1N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H23F9N4O/c1-3-21-15(2)37-22(16-4-6-18(7-5-16)25(28,29)30)38-23(21)39-8-10-40(11-9-39)24(41)17-12-19(26(31,32)33)14-20(13-17)27(34,35)36/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyDAEFOOJKQBVZTQ-UHFFFAOYSA-N
MW590.49 g/mol
LogP7.03
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 42802648) has the molecular formula C27H23F9N4O and a molecular weight of 590.49 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID42802648
Molecular FormulaC27H23F9N4O
Molecular Weight590.49 g/mol
Exact Mass590.17
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)nc1N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H23F9N4O/c1-3-21-15(2)37-22(16-4-6-18(7-5-16)25(28,29)30)38-23(21)39-8-10-40(11-9-39)24(41)17-12-19(26(31,32)33)14-20(13-17)27(34,35)36/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyDAEFOOJKQBVZTQ-UHFFFAOYSA-N
XLogP7.03
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.49
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[5-ethyl-6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 42802540
[3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42666888
[3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384473
[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 46592446
[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108741320
(4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802412
[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4277761
1-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]heptan-1-one
CID 46131495
[4-(4-ethylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113075921
[3,5-bis(trifluoromethyl)phenyl]-(4-morpholin-4-yl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42787769
4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 3703846
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 3452300

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 42802648) is [3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone is CCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)nc1N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is DAEFOOJKQBVZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F9N4O/c1-3-21-15(2)37-22(16-4-6-18(7-5-16)25(28,29)30)38-23(21)39-8-10-40(11-9-39)24(41)17-12-19(26(31,32)33)14-20(13-17)27(34,35)36/h4-7,12-14H,3,8-11H2,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 590.49 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[4-[5-ethyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42802648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).