N-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide

C14H18ClF2N3O — CID 139300567

IUPACN-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1cc(Cl)nc(NC2CCC(F)(F)CC2)c1
InChIInChI=1S/C14H18ClF2N3O/c1-9(21)18-8-10-6-12(15)20-13(7-10)19-11-2-4-14(16,17)5-3-11/h6-7,11H,2-5,8H2,1H3,(H,18,21)(H,19,20)
InChIKeySLKTWJWRFBMZGC-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.36
Rot. Bonds4

About N-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide

N-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide (PubChem CID 139300567) has the molecular formula C14H18ClF2N3O and a molecular weight of 317.77 g/mol. Its IUPAC name is N-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide
PubChem CID139300567
Molecular FormulaC14H18ClF2N3O
Molecular Weight317.77 g/mol
Exact Mass317.11
IUPAC NameN-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1cc(Cl)nc(NC2CCC(F)(F)CC2)c1
InChIInChI=1S/C14H18ClF2N3O/c1-9(21)18-8-10-6-12(15)20-13(7-10)19-11-2-4-14(16,17)5-3-11/h6-7,11H,2-5,8H2,1H3,(H,18,21)(H,19,20)
InChIKeySLKTWJWRFBMZGC-UHFFFAOYSA-N
XLogP3.36
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide?
The IUPAC name of N-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide (CID 139300567) is N-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide.
What is the SMILES notation for N-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide?
The canonical SMILES for N-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide is CC(=O)NCc1cc(Cl)nc(NC2CCC(F)(F)CC2)c1.
What is the InChIKey of N-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide?
The InChIKey is SLKTWJWRFBMZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2N3O/c1-9(21)18-8-10-6-12(15)20-13(7-10)19-11-2-4-14(16,17)5-3-11/h6-7,11H,2-5,8H2,1H3,(H,18,21)(H,19,20).
What are the key properties of N-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide?
N-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide has a molecular weight of 317.77 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]methyl]acetamide is sourced from PubChem (CID 139300567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).