N-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide

C20H30F2N6O — CID 67268957

IUPACN-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide
SMILESO=C(Nc1cc(N2CCN(C3CCCCC3)CC2)ncn1)N1CCCC(F)(F)C1
InChIInChI=1S/C20H30F2N6O/c21-20(22)7-4-8-28(14-20)19(29)25-17-13-18(24-15-23-17)27-11-9-26(10-12-27)16-5-2-1-3-6-16/h13,15-16H,1-12,14H2,(H,23,24,25,29)
InChIKeyKQEBIEVOOOWJJL-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.19
Rot. Bonds3

About N-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide

N-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide (PubChem CID 67268957) has the molecular formula C20H30F2N6O and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide
PubChem CID67268957
Molecular FormulaC20H30F2N6O
Molecular Weight408.50 g/mol
Exact Mass408.24
IUPAC NameN-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide
SMILESO=C(Nc1cc(N2CCN(C3CCCCC3)CC2)ncn1)N1CCCC(F)(F)C1
InChIInChI=1S/C20H30F2N6O/c21-20(22)7-4-8-28(14-20)19(29)25-17-13-18(24-15-23-17)27-11-9-26(10-12-27)16-5-2-1-3-6-16/h13,15-16H,1-12,14H2,(H,23,24,25,29)
InChIKeyKQEBIEVOOOWJJL-UHFFFAOYSA-N
XLogP3.19
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide?
The IUPAC name of N-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide (CID 67268957) is N-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide.
What is the SMILES notation for N-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide?
The canonical SMILES for N-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide is O=C(Nc1cc(N2CCN(C3CCCCC3)CC2)ncn1)N1CCCC(F)(F)C1.
What is the InChIKey of N-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide?
The InChIKey is KQEBIEVOOOWJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N6O/c21-20(22)7-4-8-28(14-20)19(29)25-17-13-18(24-15-23-17)27-11-9-26(10-12-27)16-5-2-1-3-6-16/h13,15-16H,1-12,14H2,(H,23,24,25,29).
What are the key properties of N-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide?
N-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-cyclohexylpiperazin-1-yl)pyrimidin-4-yl]-3,3-difluoropiperidine-1-carboxamide is sourced from PubChem (CID 67268957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).