N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride

C34H45Cl2F2N3O2 — CID 173090188

IUPACN-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride
SMILESCCC(NC(C)=O)c1cc(Cl)ccc1C1CC2CCC(C1)N2C(=O)[C@@H]1CCN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.Cl
InChIInChI=1S/C34H44ClF2N3O2.ClH/c1-6-32(38-20(2)41)29-17-22(35)7-11-26(29)21-15-24-9-10-25(16-21)40(24)33(42)28-13-14-39(34(3,4)5)19-30(28)27-12-8-23(36)18-31(27)37;/h7-8,11-12,17-18,21,24-25,28,30,32H,6,9-10,13-16,19H2,1-5H3,(H,38,41);1H/t21?,24?,25?,28-,30+,32?;/m1./s1
InChIKeyDVWYEEPUPSZHIA-FSQHLBLLSA-N
MW636.66 g/mol
LogP7.77
Rot. Bonds6

About N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride

N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride (PubChem CID 173090188) has the molecular formula C34H45Cl2F2N3O2 and a molecular weight of 636.66 g/mol. Its IUPAC name is N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride
PubChem CID173090188
Molecular FormulaC34H45Cl2F2N3O2
Molecular Weight636.66 g/mol
Exact Mass635.29
IUPAC NameN-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride
SMILESCCC(NC(C)=O)c1cc(Cl)ccc1C1CC2CCC(C1)N2C(=O)[C@@H]1CCN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.Cl
InChIInChI=1S/C34H44ClF2N3O2.ClH/c1-6-32(38-20(2)41)29-17-22(35)7-11-26(29)21-15-24-9-10-25(16-21)40(24)33(42)28-13-14-39(34(3,4)5)19-30(28)27-12-8-23(36)18-31(27)37;/h7-8,11-12,17-18,21,24-25,28,30,32H,6,9-10,13-16,19H2,1-5H3,(H,38,41);1H/t21?,24?,25?,28-,30+,32?;/m1./s1
InChIKeyDVWYEEPUPSZHIA-FSQHLBLLSA-N
XLogP7.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride?
The IUPAC name of N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride (CID 173090188) is N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride.
What is the SMILES notation for N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride?
The canonical SMILES for N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride is CCC(NC(C)=O)c1cc(Cl)ccc1C1CC2CCC(C1)N2C(=O)[C@@H]1CCN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.Cl.
What is the InChIKey of N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride?
The InChIKey is DVWYEEPUPSZHIA-FSQHLBLLSA-N. The full InChI is InChI=1S/C34H44ClF2N3O2.ClH/c1-6-32(38-20(2)41)29-17-22(35)7-11-26(29)21-15-24-9-10-25(16-21)40(24)33(42)28-13-14-39(34(3,4)5)19-30(28)27-12-8-23(36)18-31(27)37;/h7-8,11-12,17-18,21,24-25,28,30,32H,6,9-10,13-16,19H2,1-5H3,(H,38,41);1H/t21?,24?,25?,28-,30+,32?;/m1./s1.
What are the key properties of N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride?
N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride has a molecular weight of 636.66 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride is sourced from PubChem (CID 173090188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).