tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate

C25H30ClFN2O3 — CID 58138727

IUPACtert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](Cc2cccc(NC(=O)c3ccc(F)cc3Cl)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H30ClFN2O3/c1-16-12-18(10-11-29(16)24(31)32-25(2,3)4)13-17-6-5-7-20(14-17)28-23(30)21-9-8-19(27)15-22(21)26/h5-9,14-16,18H,10-13H2,1-4H3,(H,28,30)/t16-,18-/m0/s1
InChIKeyIXBOXZZOIBSHAZ-WMZOPIPTSA-N
MW460.98 g/mol
LogP6.31
Rot. Bonds4

About tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate

tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate (PubChem CID 58138727) has the molecular formula C25H30ClFN2O3 and a molecular weight of 460.98 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate
PubChem CID58138727
Molecular FormulaC25H30ClFN2O3
Molecular Weight460.98 g/mol
Exact Mass460.19
IUPAC Nametert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](Cc2cccc(NC(=O)c3ccc(F)cc3Cl)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H30ClFN2O3/c1-16-12-18(10-11-29(16)24(31)32-25(2,3)4)13-17-6-5-7-20(14-17)28-23(30)21-9-8-19(27)15-22(21)26/h5-9,14-16,18H,10-13H2,1-4H3,(H,28,30)/t16-,18-/m0/s1
InChIKeyIXBOXZZOIBSHAZ-WMZOPIPTSA-N
XLogP6.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

2-chloro-4-fluoro-N-[3-[[(2R,4R)-2-methylpiperidin-4-yl]methyl]phenyl]benzamide
CID 58138634
2-chloro-N-[3-(1,3-dimethylpiperidin-4-yl)oxyphenyl]-4-fluorobenzamide;hydron;chloride
CID 69074598
tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate
CID 142957000
2-chloro-N-[6-[(1-ethylpiperidin-4-yl)methylamino]-2-pyridinyl]-4-fluorobenzamide;hydrochloride
CID 142780032
tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate
CID 165457824
2-chloro-4-fluoro-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 46569659
tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate
CID 174459156
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate
CID 166677856
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
N-(3-bromophenyl)-2-chloro-4-fluorobenzamide
CID 24699810
tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate
CID 156741888

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate (CID 58138727) is tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate is C[C@H]1C[C@@H](Cc2cccc(NC(=O)c3ccc(F)cc3Cl)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is IXBOXZZOIBSHAZ-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H30ClFN2O3/c1-16-12-18(10-11-29(16)24(31)32-25(2,3)4)13-17-6-5-7-20(14-17)28-23(30)21-9-8-19(27)15-22(21)26/h5-9,14-16,18H,10-13H2,1-4H3,(H,28,30)/t16-,18-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate?
tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 460.98 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 58138727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).