N-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide

C20H23F3N4O — CID 91892472

IUPACN-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C20H23F3N4O/c21-20(22,23)17-13-18(26-14-25-17)27-11-8-16(9-12-27)19(28)24-10-4-7-15-5-2-1-3-6-15/h1-3,5-6,13-14,16H,4,7-12H2,(H,24,28)
InChIKeyOAWTYCOMPRNKSH-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.46
Rot. Bonds6

About N-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide

N-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 91892472) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is N-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID91892472
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC NameN-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C20H23F3N4O/c21-20(22,23)17-13-18(26-14-25-17)27-11-8-16(9-12-27)19(28)24-10-4-7-15-5-2-1-3-6-15/h1-3,5-6,13-14,16H,4,7-12H2,(H,24,28)
InChIKeyOAWTYCOMPRNKSH-UHFFFAOYSA-N
XLogP3.46
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 91892472) is N-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is O=C(NCCCc1ccccc1)C1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of N-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is OAWTYCOMPRNKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c21-20(22,23)17-13-18(26-14-25-17)27-11-8-16(9-12-27)19(28)24-10-4-7-15-5-2-1-3-6-15/h1-3,5-6,13-14,16H,4,7-12H2,(H,24,28).
What are the key properties of N-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 91892472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).