2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide

C29H35ClFN3O3 — CID 171683371

IUPAC2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide
SMILESCN(C)C(C(=O)NC1CCC12CCN(C(=O)c1ccc(OCC3CC3)cc1F)CC2)c1ccc(Cl)cc1
InChIInChI=1S/C29H35ClFN3O3/c1-33(2)26(20-5-7-21(30)8-6-20)27(35)32-25-11-12-29(25)13-15-34(16-14-29)28(36)23-10-9-22(17-24(23)31)37-18-19-3-4-19/h5-10,17,19,25-26H,3-4,11-16,18H2,1-2H3,(H,32,35)
InChIKeyHASVHWCBJYUPGR-UHFFFAOYSA-N
MW528.07 g/mol
LogP5.07
Rot. Bonds8

About 2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide

2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide (PubChem CID 171683371) has the molecular formula C29H35ClFN3O3 and a molecular weight of 528.07 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide
PubChem CID171683371
Molecular FormulaC29H35ClFN3O3
Molecular Weight528.07 g/mol
Exact Mass527.24
IUPAC Name2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide
SMILESCN(C)C(C(=O)NC1CCC12CCN(C(=O)c1ccc(OCC3CC3)cc1F)CC2)c1ccc(Cl)cc1
InChIInChI=1S/C29H35ClFN3O3/c1-33(2)26(20-5-7-21(30)8-6-20)27(35)32-25-11-12-29(25)13-15-34(16-14-29)28(36)23-10-9-22(17-24(23)31)37-18-19-3-4-19/h5-10,17,19,25-26H,3-4,11-16,18H2,1-2H3,(H,32,35)
InChIKeyHASVHWCBJYUPGR-UHFFFAOYSA-N
XLogP5.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.07
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-N-[7-[3-(cyclopropylmethoxy)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-3-yl]propanamide
CID 171698861
N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-fluoro-4-propan-2-yloxybenzamide
CID 171683997
4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide
CID 171681147
ethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate
CID 171698458
1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 119771300
6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 131963262
[4-(cyclohexylmethoxy)-2-fluorophenyl]-[4-(4-methoxy-6-methyl-3-pyridinyl)piperidin-1-yl]methanone
CID 170265183
[4-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methoxy]phenyl]-morpholin-4-ylmethanone
CID 53150445
(4-bromo-2-fluorophenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 60954864
2-chloro-4-(cyclopropylmethoxy)-1-fluorobenzene
CID 130693986
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 103628835
2-(4-chlorophenoxy)-1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 55863602

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide (CID 171683371) is 2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide is CN(C)C(C(=O)NC1CCC12CCN(C(=O)c1ccc(OCC3CC3)cc1F)CC2)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide?
The InChIKey is HASVHWCBJYUPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN3O3/c1-33(2)26(20-5-7-21(30)8-6-20)27(35)32-25-11-12-29(25)13-15-34(16-14-29)28(36)23-10-9-22(17-24(23)31)37-18-19-3-4-19/h5-10,17,19,25-26H,3-4,11-16,18H2,1-2H3,(H,32,35).
What are the key properties of 2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide?
2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide has a molecular weight of 528.07 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[7-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 171683371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).