N-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride

C34H45Cl2F2N3O2 — CID 173142564

IUPACN-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride
SMILESCCC(NC(C)=O)c1cc(Cl)ccc1C1CC2CCC(C1)N2C(=O)CC(C)(C)[C@@H]1CCNC[C@H]1c1ccc(F)cc1F.Cl
InChIInChI=1S/C34H44ClF2N3O2.ClH/c1-5-32(39-20(2)41)28-16-22(35)6-10-26(28)21-14-24-8-9-25(15-21)40(24)33(42)18-34(3,4)30-12-13-38-19-29(30)27-11-7-23(36)17-31(27)37;/h6-7,10-11,16-17,21,24-25,29-30,32,38H,5,8-9,12-15,18-19H2,1-4H3,(H,39,41);1H/t21?,24?,25?,29-,30+,32?;/m0./s1
InChIKeyLMGOCXJRUQPTSZ-CWHAWASDSA-N
MW636.66 g/mol
LogP7.67
Rot. Bonds8

About N-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride

N-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride (PubChem CID 173142564) has the molecular formula C34H45Cl2F2N3O2 and a molecular weight of 636.66 g/mol. Its IUPAC name is N-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride
PubChem CID173142564
Molecular FormulaC34H45Cl2F2N3O2
Molecular Weight636.66 g/mol
Exact Mass635.29
IUPAC NameN-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride
SMILESCCC(NC(C)=O)c1cc(Cl)ccc1C1CC2CCC(C1)N2C(=O)CC(C)(C)[C@@H]1CCNC[C@H]1c1ccc(F)cc1F.Cl
InChIInChI=1S/C34H44ClF2N3O2.ClH/c1-5-32(39-20(2)41)28-16-22(35)6-10-26(28)21-14-24-8-9-25(15-21)40(24)33(42)18-34(3,4)30-12-13-38-19-29(30)27-11-7-23(36)17-31(27)37;/h6-7,10-11,16-17,21,24-25,29-30,32,38H,5,8-9,12-15,18-19H2,1-4H3,(H,39,41);1H/t21?,24?,25?,29-,30+,32?;/m0./s1
InChIKeyLMGOCXJRUQPTSZ-CWHAWASDSA-N
XLogP7.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride?
The IUPAC name of N-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride (CID 173142564) is N-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride.
What is the SMILES notation for N-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride?
The canonical SMILES for N-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride is CCC(NC(C)=O)c1cc(Cl)ccc1C1CC2CCC(C1)N2C(=O)CC(C)(C)[C@@H]1CCNC[C@H]1c1ccc(F)cc1F.Cl.
What is the InChIKey of N-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride?
The InChIKey is LMGOCXJRUQPTSZ-CWHAWASDSA-N. The full InChI is InChI=1S/C34H44ClF2N3O2.ClH/c1-5-32(39-20(2)41)28-16-22(35)6-10-26(28)21-14-24-8-9-25(15-21)40(24)33(42)18-34(3,4)30-12-13-38-19-29(30)27-11-7-23(36)17-31(27)37;/h6-7,10-11,16-17,21,24-25,29-30,32,38H,5,8-9,12-15,18-19H2,1-4H3,(H,39,41);1H/t21?,24?,25?,29-,30+,32?;/m0./s1.
What are the key properties of N-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride?
N-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride has a molecular weight of 636.66 g/mol, XLogP of 7.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-2-[8-[3-[(3R,4R)-3-(2,4-difluorophenyl)piperidin-4-yl]-3-methylbutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]propyl]acetamide;hydrochloride is sourced from PubChem (CID 173142564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).