4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide

C21H28F5N3O — CID 146360816

IUPAC4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide
SMILESCN1C(C2=CCN(CCNC(=O)C3CCC(F)(F)CC3)CC2)=CC=CC1C(F)(F)F
InChIInChI=1S/C21H28F5N3O/c1-28-17(3-2-4-18(28)21(24,25)26)15-7-12-29(13-8-15)14-11-27-19(30)16-5-9-20(22,23)10-6-16/h2-4,7,16,18H,5-6,8-14H2,1H3,(H,27,30)
InChIKeyIXBPYTPITOWGDO-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.88
Rot. Bonds5

About 4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide (PubChem CID 146360816) has the molecular formula C21H28F5N3O and a molecular weight of 433.47 g/mol. Its IUPAC name is 4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide
PubChem CID146360816
Molecular FormulaC21H28F5N3O
Molecular Weight433.47 g/mol
Exact Mass433.22
IUPAC Name4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide
SMILESCN1C(C2=CCN(CCNC(=O)C3CCC(F)(F)CC3)CC2)=CC=CC1C(F)(F)F
InChIInChI=1S/C21H28F5N3O/c1-28-17(3-2-4-18(28)21(24,25)26)15-7-12-29(13-8-15)14-11-27-19(30)16-5-9-20(22,23)10-6-16/h2-4,7,16,18H,5-6,8-14H2,1H3,(H,27,30)
InChIKeyIXBPYTPITOWGDO-UHFFFAOYSA-N
XLogP3.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide
CID 176663334
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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide (CID 146360816) is 4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide is CN1C(C2=CCN(CCNC(=O)C3CCC(F)(F)CC3)CC2)=CC=CC1C(F)(F)F.
What is the InChIKey of 4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is IXBPYTPITOWGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F5N3O/c1-28-17(3-2-4-18(28)21(24,25)26)15-7-12-29(13-8-15)14-11-27-19(30)16-5-9-20(22,23)10-6-16/h2-4,7,16,18H,5-6,8-14H2,1H3,(H,27,30).
What are the key properties of 4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[2-[4-[1-methyl-2-(trifluoromethyl)-2H-pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 146360816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).