N-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide

C21H25F3N4O — CID 91892473

IUPACN-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C21H25F3N4O/c1-15(7-8-16-5-3-2-4-6-16)27-20(29)17-9-11-28(12-10-17)19-13-18(21(22,23)24)25-14-26-19/h2-6,13-15,17H,7-12H2,1H3,(H,27,29)
InChIKeyCQBKWDUVHCLKBN-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.85
Rot. Bonds6

About N-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide

N-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 91892473) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is N-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID91892473
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC NameN-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C21H25F3N4O/c1-15(7-8-16-5-3-2-4-6-16)27-20(29)17-9-11-28(12-10-17)19-13-18(21(22,23)24)25-14-26-19/h2-6,13-15,17H,7-12H2,1H3,(H,27,29)
InChIKeyCQBKWDUVHCLKBN-UHFFFAOYSA-N
XLogP3.85
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 91892473) is N-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is CC(CCc1ccccc1)NC(=O)C1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of N-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is CQBKWDUVHCLKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-15(7-8-16-5-3-2-4-6-16)27-20(29)17-9-11-28(12-10-17)19-13-18(21(22,23)24)25-14-26-19/h2-6,13-15,17H,7-12H2,1H3,(H,27,29).
What are the key properties of N-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutan-2-yl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 91892473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).