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

C27H37F3N4O — CID 93122039

IUPAC(3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCc1nc(C)c(Cc2cccc(C(F)(F)F)c2)c(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)n1
InChIInChI=1S/C27H37F3N4O/c1-18(17-26(4,5)6)14-24(35)33-10-12-34(13-11-33)25-23(19(2)31-20(3)32-25)16-21-8-7-9-22(15-21)27(28,29)30/h7-9,15,18H,10-14,16-17H2,1-6H3/t18-/m1/s1
InChIKeyYQSGMZKUOBJHCO-GOSISDBHSA-N
MW490.61 g/mol
LogP5.81
Rot. Bonds6

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

(3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 93122039) has the molecular formula C27H37F3N4O and a molecular weight of 490.61 g/mol. Its IUPAC name is (3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
PubChem CID93122039
Molecular FormulaC27H37F3N4O
Molecular Weight490.61 g/mol
Exact Mass490.29
IUPAC Name(3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCc1nc(C)c(Cc2cccc(C(F)(F)F)c2)c(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)n1
InChIInChI=1S/C27H37F3N4O/c1-18(17-26(4,5)6)14-24(35)33-10-12-34(13-11-33)25-23(19(2)31-20(3)32-25)16-21-8-7-9-22(15-21)27(28,29)30/h7-9,15,18H,10-14,16-17H2,1-6H3/t18-/m1/s1
InChIKeyYQSGMZKUOBJHCO-GOSISDBHSA-N
XLogP5.81
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of (3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one (CID 93122039) is (3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for (3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for (3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one is Cc1nc(C)c(Cc2cccc(C(F)(F)F)c2)c(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)n1.
What is the InChIKey of (3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is YQSGMZKUOBJHCO-GOSISDBHSA-N. The full InChI is InChI=1S/C27H37F3N4O/c1-18(17-26(4,5)6)14-24(35)33-10-12-34(13-11-33)25-23(19(2)31-20(3)32-25)16-21-8-7-9-22(15-21)27(28,29)30/h7-9,15,18H,10-14,16-17H2,1-6H3/t18-/m1/s1.
What are the key properties of (3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
(3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 490.61 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 93122039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).