tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride

C29H39ClF2N4O4 — CID 158658010

IUPACtert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1.Cl.O=C(NC1CCNCC1)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O3.C12H15FN2O.ClH/c1-17(2,3)23-16(22)20-10-8-14(9-11-20)19-15(21)12-4-6-13(18)7-5-12;13-10-3-1-9(2-4-10)12(16)15-11-5-7-14-8-6-11;/h4-7,14H,8-11H2,1-3H3,(H,19,21);1-4,11,14H,5-8H2,(H,15,16);1H
InChIKeyYNIGSIBMLHKVKN-UHFFFAOYSA-N
MW581.10 g/mol
LogP4.68
Rot. Bonds4

About tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride

tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride (PubChem CID 158658010) has the molecular formula C29H39ClF2N4O4 and a molecular weight of 581.10 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
PubChem CID158658010
Molecular FormulaC29H39ClF2N4O4
Molecular Weight581.10 g/mol
Exact Mass580.26
IUPAC Nametert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1.Cl.O=C(NC1CCNCC1)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O3.C12H15FN2O.ClH/c1-17(2,3)23-16(22)20-10-8-14(9-11-20)19-15(21)12-4-6-13(18)7-5-12;13-10-3-1-9(2-4-10)12(16)15-11-5-7-14-8-6-11;/h4-7,14H,8-11H2,1-3H3,(H,19,21);1-4,11,14H,5-8H2,(H,15,16);1H
InChIKeyYNIGSIBMLHKVKN-UHFFFAOYSA-N
XLogP4.68
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.10
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868532
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate
CID 44577622
imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium
CID 137439141
tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate
CID 55985019
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
4-[(4-fluorobenzoyl)amino]-N-methylpiperidine-1-carboxamide
CID 47162435
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl 4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 52731094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride?
The IUPAC name of tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride (CID 158658010) is tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride.
What is the SMILES notation for tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride?
The canonical SMILES for tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1.Cl.O=C(NC1CCNCC1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride?
The InChIKey is YNIGSIBMLHKVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3.C12H15FN2O.ClH/c1-17(2,3)23-16(22)20-10-8-14(9-11-20)19-15(21)12-4-6-13(18)7-5-12;13-10-3-1-9(2-4-10)12(16)15-11-5-7-14-8-6-11;/h4-7,14H,8-11H2,1-3H3,(H,19,21);1-4,11,14H,5-8H2,(H,15,16);1H.
What are the key properties of tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride?
tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride has a molecular weight of 581.10 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride is sourced from PubChem (CID 158658010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).