tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate

C18H25ClFN3O3 — CID 171815520

IUPACtert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate
SMILESCC(=O)N1CCC(N(Cc2ccnc(Cl)c2F)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25ClFN3O3/c1-12(24)22-9-6-14(7-10-22)23(17(25)26-18(2,3)4)11-13-5-8-21-16(19)15(13)20/h5,8,14H,6-7,9-11H2,1-4H3
InChIKeyKPOHJJZPVFSYAR-UHFFFAOYSA-N
MW385.87 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate

tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate (PubChem CID 171815520) has the molecular formula C18H25ClFN3O3 and a molecular weight of 385.87 g/mol. Its IUPAC name is tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate
PubChem CID171815520
Molecular FormulaC18H25ClFN3O3
Molecular Weight385.87 g/mol
Exact Mass385.16
IUPAC Nametert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate
SMILESCC(=O)N1CCC(N(Cc2ccnc(Cl)c2F)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25ClFN3O3/c1-12(24)22-9-6-14(7-10-22)23(17(25)26-18(2,3)4)11-13-5-8-21-16(19)15(13)20/h5,8,14H,6-7,9-11H2,1-4H3
InChIKeyKPOHJJZPVFSYAR-UHFFFAOYSA-N
XLogP3.62
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 171815259
tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate
CID 167530141
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate
CID 171815706
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate
CID 171815645
tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate
CID 171816202
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-[3-[[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]carbamate
CID 171815599
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 162786554
benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 155090457
tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
CID 164572023
1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 175662189

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate (CID 171815520) is tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate is CC(=O)N1CCC(N(Cc2ccnc(Cl)c2F)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate?
The InChIKey is KPOHJJZPVFSYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O3/c1-12(24)22-9-6-14(7-10-22)23(17(25)26-18(2,3)4)11-13-5-8-21-16(19)15(13)20/h5,8,14H,6-7,9-11H2,1-4H3.
What are the key properties of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate?
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate has a molecular weight of 385.87 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate is sourced from PubChem (CID 171815520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).