1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid

C18H20F3N5O2 — CID 141107722

IUPAC1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESNc1c(NCc2ccc(C(F)(F)F)cc2)ncnc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H20F3N5O2/c19-18(20,21)13-3-1-11(2-4-13)9-23-15-14(22)16(25-10-24-15)26-7-5-12(6-8-26)17(27)28/h1-4,10,12H,5-9,22H2,(H,27,28)(H,23,24,25)
InChIKeyZRBHZZGXDWTMTQ-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.99
Rot. Bonds5

About 1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 141107722) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID141107722
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESNc1c(NCc2ccc(C(F)(F)F)cc2)ncnc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H20F3N5O2/c19-18(20,21)13-3-1-11(2-4-13)9-23-15-14(22)16(25-10-24-15)26-7-5-12(6-8-26)17(27)28/h1-4,10,12H,5-9,22H2,(H,27,28)(H,23,24,25)
InChIKeyZRBHZZGXDWTMTQ-UHFFFAOYSA-N
XLogP2.99
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 141107722) is 1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid is Nc1c(NCc2ccc(C(F)(F)F)cc2)ncnc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is ZRBHZZGXDWTMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c19-18(20,21)13-3-1-11(2-4-13)9-23-15-14(22)16(25-10-24-15)26-7-5-12(6-8-26)17(27)28/h1-4,10,12H,5-9,22H2,(H,27,28)(H,23,24,25).
What are the key properties of 1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 395.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 141107722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).