tert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate

C23H28FN3O3 — CID 11246962

IUPACtert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CC1
InChIInChI=1S/C23H28FN3O3/c1-23(2,3)30-22(29)27-14-11-17(12-15-27)21(28)26-20(19-6-4-5-13-25-19)16-7-9-18(24)10-8-16/h4-10,13,17,20H,11-12,14-15H2,1-3H3,(H,26,28)
InChIKeyMHHPEQDKNKCCII-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 11246962) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is tert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID11246962
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Nametert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CC1
InChIInChI=1S/C23H28FN3O3/c1-23(2,3)30-22(29)27-14-11-17(12-15-27)21(28)26-20(19-6-4-5-13-25-19)16-7-9-18(24)10-8-16/h4-10,13,17,20H,11-12,14-15H2,1-3H3,(H,26,28)
InChIKeyMHHPEQDKNKCCII-UHFFFAOYSA-N
XLogP4.07
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tagorizine
CID 6436051
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23646451
1-(3-(N-(Methoxycarbonyl)amino)-3-phenylpropanoyl)-4-((2-methyl-3-pyridyl)cyanomethyl)piperazine
CID 3025824
N-(3-methylphenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)acetamide
CID 10425450
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23647130
N-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carboxamide
CID 118450420
(4R,5R)-5-amino-1-[2-(pyridin-4-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204466
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-2-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895813
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-2,2-difluoro-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1,3-dioxoheptan-4-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90662791
4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 836345
{1-[(6-Fluoro-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylcarbamoyl)-methyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CID 9805850
N-(4-fluoro-3-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
CID 9997550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate (CID 11246962) is tert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CC1.
What is the InChIKey of tert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is MHHPEQDKNKCCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-23(2,3)30-22(29)27-14-11-17(12-15-27)21(28)26-20(19-6-4-5-13-25-19)16-7-9-18(24)10-8-16/h4-10,13,17,20H,11-12,14-15H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 413.49 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 11246962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).