N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide

C27H32F3N5O2 — CID 67466679

IUPACN-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C27H32F3N5O2/c1-16-15-34(21-4-2-20(3-5-21)27(28,29)30)8-9-35(16)25-31-7-6-22(32-25)24(36)33-23-18-10-17-11-19(23)14-26(37,12-17)13-18/h2-7,16-19,23,37H,8-15H2,1H3,(H,33,36)/t16-,17?,18?,19?,23?,26?/m1/s1
InChIKeyWLCTTWZCAZCNNW-AXKOFXMCSA-N
MW515.58 g/mol
LogP3.88
Rot. Bonds4

About N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide

N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide (PubChem CID 67466679) has the molecular formula C27H32F3N5O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide
PubChem CID67466679
Molecular FormulaC27H32F3N5O2
Molecular Weight515.58 g/mol
Exact Mass515.25
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C27H32F3N5O2/c1-16-15-34(21-4-2-20(3-5-21)27(28,29)30)8-9-35(16)25-31-7-6-22(32-25)24(36)33-23-18-10-17-11-19(23)14-26(37,12-17)13-18/h2-7,16-19,23,37H,8-15H2,1H3,(H,33,36)/t16-,17?,18?,19?,23?,26?/m1/s1
InChIKeyWLCTTWZCAZCNNW-AXKOFXMCSA-N
XLogP3.88
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide (CID 67466679) is N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide is C[C@@H]1CN(c2ccc(C(F)(F)F)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is WLCTTWZCAZCNNW-AXKOFXMCSA-N. The full InChI is InChI=1S/C27H32F3N5O2/c1-16-15-34(21-4-2-20(3-5-21)27(28,29)30)8-9-35(16)25-31-7-6-22(32-25)24(36)33-23-18-10-17-11-19(23)14-26(37,12-17)13-18/h2-7,16-19,23,37H,8-15H2,1H3,(H,33,36)/t16-,17?,18?,19?,23?,26?/m1/s1.
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide?
N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-2-[(2R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 67466679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).