N-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride

C34H52ClF2N3O2 — CID 173090010

IUPACN-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CC2CCC(C1)N2C(=O)[C@@H]1CCN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.Cl
InChIInChI=1S/C34H51F2N3O2.ClH/c1-32(2,3)37-31(41)34(22-10-8-7-9-11-22)19-24-13-14-25(20-34)39(24)30(40)27-16-17-38(33(4,5)6)21-28(27)26-15-12-23(35)18-29(26)36;/h12,15,18,22,24-25,27-28H,7-11,13-14,16-17,19-21H2,1-6H3,(H,37,41);1H/t24?,25?,27-,28+,34?;/m1./s1
InChIKeyWCXXSEOISNZFLS-QTEFWJMXSA-N
MW608.26 g/mol
LogP7.23
Rot. Bonds4

About N-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride

N-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride (PubChem CID 173090010) has the molecular formula C34H52ClF2N3O2 and a molecular weight of 608.26 g/mol. Its IUPAC name is N-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride
PubChem CID173090010
Molecular FormulaC34H52ClF2N3O2
Molecular Weight608.26 g/mol
Exact Mass607.37
IUPAC NameN-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CC2CCC(C1)N2C(=O)[C@@H]1CCN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.Cl
InChIInChI=1S/C34H51F2N3O2.ClH/c1-32(2,3)37-31(41)34(22-10-8-7-9-11-22)19-24-13-14-25(20-34)39(24)30(40)27-16-17-38(33(4,5)6)21-28(27)26-15-12-23(35)18-29(26)36;/h12,15,18,22,24-25,27-28H,7-11,13-14,16-17,19-21H2,1-6H3,(H,37,41);1H/t24?,25?,27-,28+,34?;/m1./s1
InChIKeyWCXXSEOISNZFLS-QTEFWJMXSA-N
XLogP7.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.26
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride with MolForge

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Related Compounds

(2S)-N-((2R)-1-(4-(tert-Butylcarbamoyl)-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl)-4-methylpiperazine-2-carboxamide
CID 6918813
(3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-diethylpiperazine-1-carboxamide
CID 9808801
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-2-cyclohexylethyl)-N-isopropylacetamide
CID 10257242
4-(4-Fluoro-phenyl)-8-[1-(4-fluoro-phenyl)-cyclohexyl]-2,8-diaza-spiro[4.5]decan-1-one
CID 11189444
8-[2-(4-Fluoro-phenyl)-cyclohexyl]-4-phenyl-2,8-diaza-spiro[4.5]decan-1-one
CID 11211923
Rac-8-[1-(2-methyl-propenyl)-cyclohexyl]-4-phenyl-2,8-diaza-spiro[4.5]decan-1-one
CID 11245541
Rac-8-(1-isopropyl-cyclohexyl)-4-phenyl-2,8-diaza-spiro[4.5]decan-1-one
CID 11337188
8-[1-(3-Fluoro-phenyl)-cyclohexyl]-4-phenyl-2,8-diaza-spiro[4.5]decan-1-one
CID 11338717
4-(4-Fluoro-phenyl)-8-[2-(4-trifluoromethyl-phenyl)-cyclohexyl]-2,8-diaza-spiro[4.5]decan-1-one
CID 11363500
Rac-4-(4-fluoro-phenyl)-8-(1-o-tolyl-cyclohexyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 11407510
Rac-4-(4-fluoro-phenyl)-8-[1-(3-fluoro-phenyl)-cyclohexyl]-2,8-diaza-spiro[4.5]decan-1-one
CID 11418847
Rac-8-[1-(4-fluoro-phenyl)-cyclohexyl]-4-p-tolyl-2,8-diaza-spiro[4.5]decan-1-one
CID 11441561

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride?
The IUPAC name of N-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride (CID 173090010) is N-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride.
What is the SMILES notation for N-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride?
The canonical SMILES for N-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride is CC(C)(C)NC(=O)C1(C2CCCCC2)CC2CCC(C1)N2C(=O)[C@@H]1CCN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.Cl.
What is the InChIKey of N-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride?
The InChIKey is WCXXSEOISNZFLS-QTEFWJMXSA-N. The full InChI is InChI=1S/C34H51F2N3O2.ClH/c1-32(2,3)37-31(41)34(22-10-8-7-9-11-22)19-24-13-14-25(20-34)39(24)30(40)27-16-17-38(33(4,5)6)21-28(27)26-15-12-23(35)18-29(26)36;/h12,15,18,22,24-25,27-28H,7-11,13-14,16-17,19-21H2,1-6H3,(H,37,41);1H/t24?,25?,27-,28+,34?;/m1./s1.
What are the key properties of N-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride?
N-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride has a molecular weight of 608.26 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride is sourced from PubChem (CID 173090010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).