tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate

C23H28FN3O3 — CID 143913711

IUPACtert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(NC(=O)c2ccc(-c3cccc(F)c3)nc2)C1
InChIInChI=1S/C23H28FN3O3/c1-23(2,3)30-22(29)27-19-9-5-8-18(13-19)26-21(28)16-10-11-20(25-14-16)15-6-4-7-17(24)12-15/h4,6-7,10-12,14,18-19H,5,8-9,13H2,1-3H3,(H,26,28)(H,27,29)/t18?,19-/m0/s1
InChIKeyOVVQMRAKXJSORW-GGYWPGCISA-N
MW413.49 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate (PubChem CID 143913711) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
PubChem CID143913711
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Nametert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(NC(=O)c2ccc(-c3cccc(F)c3)nc2)C1
InChIInChI=1S/C23H28FN3O3/c1-23(2,3)30-22(29)27-19-9-5-8-18(13-19)26-21(28)16-10-11-20(25-14-16)15-6-4-7-17(24)12-15/h4,6-7,10-12,14,18-19H,5,8-9,13H2,1-3H3,(H,26,28)(H,27,29)/t18?,19-/m0/s1
InChIKeyOVVQMRAKXJSORW-GGYWPGCISA-N
XLogP4.45
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate (CID 143913711) is tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC(NC(=O)c2ccc(-c3cccc(F)c3)nc2)C1.
What is the InChIKey of tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate?
The InChIKey is OVVQMRAKXJSORW-GGYWPGCISA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-23(2,3)30-22(29)27-19-9-5-8-18(13-19)26-21(28)16-10-11-20(25-14-16)15-6-4-7-17(24)12-15/h4,6-7,10-12,14,18-19H,5,8-9,13H2,1-3H3,(H,26,28)(H,27,29)/t18?,19-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate has a molecular weight of 413.49 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 143913711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).