2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide

C30H29Cl2N3O2 — CID 20608944

IUPAC2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
SMILES[C-]#[N+]c1cccc(-c2ccc(C3(OCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C30H29Cl2N3O2/c1-33-27-4-2-3-23(15-27)22-7-9-24(10-8-22)30(11-13-35(14-12-30)19-21-5-6-21)37-20-29(36)34-28-17-25(31)16-26(32)18-28/h2-4,7-10,15-18,21H,5-6,11-14,19-20H2,(H,34,36)
InChIKeyDPVHVWIMUBSBAX-UHFFFAOYSA-N
MW534.49 g/mol
LogP7.57
Rot. Bonds8

About 2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide

2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide (PubChem CID 20608944) has the molecular formula C30H29Cl2N3O2 and a molecular weight of 534.49 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
PubChem CID20608944
Molecular FormulaC30H29Cl2N3O2
Molecular Weight534.49 g/mol
Exact Mass533.16
IUPAC Name2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
SMILES[C-]#[N+]c1cccc(-c2ccc(C3(OCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C30H29Cl2N3O2/c1-33-27-4-2-3-23(15-27)22-7-9-24(10-8-22)30(11-13-35(14-12-30)19-21-5-6-21)37-20-29(36)34-28-17-25(31)16-26(32)18-28/h2-4,7-10,15-18,21H,5-6,11-14,19-20H2,(H,34,36)
InChIKeyDPVHVWIMUBSBAX-UHFFFAOYSA-N
XLogP7.57
TPSA45.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate
CID 20609031
2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 10240226
2-[1-(4-acetylcyclohexyl)-4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 20608932
methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate
CID 10240193
2-[4-[4-(3-cyanophenyl)phenyl]-1-(1H-indol-3-ylmethyl)piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 20608945
2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 10197028
2-[4-[4-(3-cyanophenyl)phenyl]-1-[3-(trifluoromethyl)cyclohexyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 20608953
2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane
CID 90913583
2-[1-(1-benzothiophen-3-ylmethyl)-4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide;2-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide;2-[4-[4-(3-cyanophenyl)phenyl]-1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 160713997
2-(cyclopropylmethylamino)-N-(3,5-dichlorophenyl)acetamide
CID 60842452
2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]-methylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 20608942
N-(3-chlorophenyl)-2-[4-(cyclopropylmethylamino)piperidin-1-yl]acetamide
CID 119926822

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide (CID 20608944) is 2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide is [C-]#[N+]c1cccc(-c2ccc(C3(OCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(CC4CC4)CC3)cc2)c1.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is DPVHVWIMUBSBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O2/c1-33-27-4-2-3-23(15-27)22-7-9-24(10-8-22)30(11-13-35(14-12-30)19-21-5-6-21)37-20-29(36)34-28-17-25(31)16-26(32)18-28/h2-4,7-10,15-18,21H,5-6,11-14,19-20H2,(H,34,36).
What are the key properties of 2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide?
2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 534.49 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 20608944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).