[4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate

C24H32F3N5O4 — CID 90300968

IUPAC[4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(OC(=O)O)(C3)C2)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C24H32F3N5O4/c1-22(2,32-7-5-31(6-8-32)20-28-4-3-17(29-20)24(25,26)27)19(33)30-18-15-9-14-10-16(18)13-23(11-14,12-15)36-21(34)35/h3-4,14-16,18H,5-13H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyPNWQEMQDCMKQFW-UHFFFAOYSA-N
MW511.55 g/mol
LogP3.15
Rot. Bonds5

About [4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate

[4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate (PubChem CID 90300968) has the molecular formula C24H32F3N5O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is [4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
PubChem CID90300968
Molecular FormulaC24H32F3N5O4
Molecular Weight511.55 g/mol
Exact Mass511.24
IUPAC Name[4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(OC(=O)O)(C3)C2)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C24H32F3N5O4/c1-22(2,32-7-5-31(6-8-32)20-28-4-3-17(29-20)24(25,26)27)19(33)30-18-15-9-14-10-16(18)13-23(11-14,12-15)36-21(34)35/h3-4,14-16,18H,5-13H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyPNWQEMQDCMKQFW-UHFFFAOYSA-N
XLogP3.15
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate?
The IUPAC name of [4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate (CID 90300968) is [4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate.
What is the SMILES notation for [4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate?
The canonical SMILES for [4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate is CC(C)(C(=O)NC1C2CC3CC1CC(OC(=O)O)(C3)C2)N1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of [4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate?
The InChIKey is PNWQEMQDCMKQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O4/c1-22(2,32-7-5-31(6-8-32)20-28-4-3-17(29-20)24(25,26)27)19(33)30-18-15-9-14-10-16(18)13-23(11-14,12-15)36-21(34)35/h3-4,14-16,18H,5-13H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of [4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate?
[4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate has a molecular weight of 511.55 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate is sourced from PubChem (CID 90300968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).