tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

C24H29ClFN3O3 — CID 123166458

IUPACtert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCCc1c(F)cccc1-c1cc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)ncc1Cl
InChIInChI=1S/C24H29ClFN3O3/c1-5-16-17(9-6-10-20(16)26)18-12-21(27-13-19(18)25)28-22(30)15-8-7-11-29(14-15)23(31)32-24(2,3)4/h6,9-10,12-13,15H,5,7-8,11,14H2,1-4H3,(H,27,28,30)
InChIKeyBCMAJBVLROLSEP-UHFFFAOYSA-N
MW461.97 g/mol
LogP5.69
Rot. Bonds4

About tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 123166458) has the molecular formula C24H29ClFN3O3 and a molecular weight of 461.97 g/mol. Its IUPAC name is tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID123166458
Molecular FormulaC24H29ClFN3O3
Molecular Weight461.97 g/mol
Exact Mass461.19
IUPAC Nametert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCCc1c(F)cccc1-c1cc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)ncc1Cl
InChIInChI=1S/C24H29ClFN3O3/c1-5-16-17(9-6-10-20(16)26)18-12-21(27-13-19(18)25)28-22(30)15-8-7-11-29(14-15)23(31)32-24(2,3)4/h6,9-10,12-13,15H,5,7-8,11,14H2,1-4H3,(H,27,28,30)
InChIKeyBCMAJBVLROLSEP-UHFFFAOYSA-N
XLogP5.69
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67043985
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780
tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67033613
tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 90413521
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 58563967
tert-butyl (3R)-3-[(4-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 41083455
tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 90414159
methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 77401600
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
(3R)-1-tert-butyl-N-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]piperidine-3-carboxamide
CID 67043196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 123166458) is tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is CCc1c(F)cccc1-c1cc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)ncc1Cl.
What is the InChIKey of tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is BCMAJBVLROLSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O3/c1-5-16-17(9-6-10-20(16)26)18-12-21(27-13-19(18)25)28-22(30)15-8-7-11-29(14-15)23(31)32-24(2,3)4/h6,9-10,12-13,15H,5,7-8,11,14H2,1-4H3,(H,27,28,30).
What are the key properties of tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 461.97 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 123166458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).