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

C28H35F6N5O — CID 502259

IUPAC[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1nc(C(F)(F)F)nc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIInChI=1S/C28H35F6N5O/c1-17-16-38(14-15-39(17)20(4)21-6-8-22(9-7-21)27(29,30)31)26(5)10-12-37(13-11-26)24(40)23-18(2)35-25(28(32,33)34)36-19(23)3/h6-9,17,20H,10-16H2,1-5H3/t17-,20-/m0/s1
InChIKeyKUOUHUKIBBTXEV-PXNSSMCTSA-N
MW571.61 g/mol
LogP5.89
Rot. Bonds4

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

[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 502259) has the molecular formula C28H35F6N5O and a molecular weight of 571.61 g/mol. Its IUPAC name is [4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID502259
Molecular FormulaC28H35F6N5O
Molecular Weight571.61 g/mol
Exact Mass571.27
IUPAC Name[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1nc(C(F)(F)F)nc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIInChI=1S/C28H35F6N5O/c1-17-16-38(14-15-39(17)20(4)21-6-8-22(9-7-21)27(29,30)31)26(5)10-12-37(13-11-26)24(40)23-18(2)35-25(28(32,33)34)36-19(23)3/h6-9,17,20H,10-16H2,1-5H3/t17-,20-/m0/s1
InChIKeyKUOUHUKIBBTXEV-PXNSSMCTSA-N
XLogP5.89
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 502259) is [4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone is Cc1nc(C(F)(F)F)nc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1.
What is the InChIKey of [4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is KUOUHUKIBBTXEV-PXNSSMCTSA-N. The full InChI is InChI=1S/C28H35F6N5O/c1-17-16-38(14-15-39(17)20(4)21-6-8-22(9-7-21)27(29,30)31)26(5)10-12-37(13-11-26)24(40)23-18(2)35-25(28(32,33)34)36-19(23)3/h6-9,17,20H,10-16H2,1-5H3/t17-,20-/m0/s1.
What are the key properties of [4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
[4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 571.61 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-dimethyl-2-(trifluoromethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 502259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).