tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate

C18H25ClFN3O3 — CID 142991989

IUPACtert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNC(=O)c2cc(F)cnc2Cl)CC1
InChIInChI=1S/C18H25ClFN3O3/c1-18(2,3)26-17(25)23-13-6-4-11(5-7-13)9-22-16(24)14-8-12(20)10-21-15(14)19/h8,10-11,13H,4-7,9H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyCGVPJPMHOKGYGJ-UHFFFAOYSA-N
MW385.87 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate (PubChem CID 142991989) has the molecular formula C18H25ClFN3O3 and a molecular weight of 385.87 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate
PubChem CID142991989
Molecular FormulaC18H25ClFN3O3
Molecular Weight385.87 g/mol
Exact Mass385.16
IUPAC Nametert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNC(=O)c2cc(F)cnc2Cl)CC1
InChIInChI=1S/C18H25ClFN3O3/c1-18(2,3)26-17(25)23-13-6-4-11(5-7-13)9-22-16(24)14-8-12(20)10-21-15(14)19/h8,10-11,13H,4-7,9H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyCGVPJPMHOKGYGJ-UHFFFAOYSA-N
XLogP3.69
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 163586952
tert-butyl N-[4-[[[5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]carbamate
CID 142991783
2-chloro-5-fluoro-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide
CID 114034209
tert-butyl N-[4-[[(3,5-difluoro-4-hydroxybenzoyl)amino]methyl]cyclohexyl]carbamate
CID 175625005
tert-butyl carbamate;2-chloro-N-cyclohexyl-5-fluoropyridine-3-carboxamide
CID 174473479
tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane
CID 158018602
tert-butyl N-[4-[3-[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-3-oxopropyl]cyclohexyl]carbamate
CID 70293452
tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane
CID 145414377
3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid
CID 146452028
cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320904
5-amino-2-chloro-N-(cyclopentylmethyl)pyridine-3-carboxamide
CID 114045919
N-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide
CID 141112044

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate (CID 142991989) is tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CNC(=O)c2cc(F)cnc2Cl)CC1.
What is the InChIKey of tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate?
The InChIKey is CGVPJPMHOKGYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O3/c1-18(2,3)26-17(25)23-13-6-4-11(5-7-13)9-22-16(24)14-8-12(20)10-21-15(14)19/h8,10-11,13H,4-7,9H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate has a molecular weight of 385.87 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 142991989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).