(5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide

C25H26Cl3NO — CID 102341548

IUPAC(5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide
SMILESO=C(NCCc1ccc(Cl)c(Cl)c1)C12C[C@H]3C[C@@H](C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C25H26Cl3NO/c26-20-4-2-19(3-5-20)24-11-17-9-18(12-24)14-25(13-17,15-24)23(30)29-8-7-16-1-6-21(27)22(28)10-16/h1-6,10,17-18H,7-9,11-15H2,(H,29,30)/t17-,18+,24?,25?
InChIKeyFQVCKFBETGIFQN-FLCJAFJVSA-N
MW462.85 g/mol
LogP6.84
Rot. Bonds5

About (5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide

(5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide (PubChem CID 102341548) has the molecular formula C25H26Cl3NO and a molecular weight of 462.85 g/mol. Its IUPAC name is (5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide
PubChem CID102341548
Molecular FormulaC25H26Cl3NO
Molecular Weight462.85 g/mol
Exact Mass461.11
IUPAC Name(5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide
SMILESO=C(NCCc1ccc(Cl)c(Cl)c1)C12C[C@H]3C[C@@H](C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C25H26Cl3NO/c26-20-4-2-19(3-5-20)24-11-17-9-18(12-24)14-25(13-17,15-24)23(30)29-8-7-16-1-6-21(27)22(28)10-16/h1-6,10,17-18H,7-9,11-15H2,(H,29,30)/t17-,18+,24?,25?
InChIKeyFQVCKFBETGIFQN-FLCJAFJVSA-N
XLogP6.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.85
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide with MolForge

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Related Compounds

[5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate
CID 46916886
3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide
CID 15983462
(5S,7R)-3-phenyl-N-(2-pyridin-2-ylethyl)adamantane-1-carboxamide
CID 39898183
3-phenyl-N-(2-pyridin-2-ylethyl)adamantane-1-carboxamide
CID 51109928
3-(4-chlorophenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide
CID 15983341
N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 119408280
(5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2379502
7-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]tricyclo[3.3.1.11,3]decane-3-carboxamide
CID 66619659
4-[2-(3-carboxypropoxy)-4-[2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]ethyl]phenoxy]butanoic acid
CID 91010967
N-[2-(3-methylimidazol-4-yl)ethyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 166222098
N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 4020937
3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide
CID 25000274

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide (CID 102341548) is (5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide is O=C(NCCc1ccc(Cl)c(Cl)c1)C12C[C@H]3C[C@@H](C1)CC(c1ccc(Cl)cc1)(C3)C2.
What is the InChIKey of (5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide?
The InChIKey is FQVCKFBETGIFQN-FLCJAFJVSA-N. The full InChI is InChI=1S/C25H26Cl3NO/c26-20-4-2-19(3-5-20)24-11-17-9-18(12-24)14-25(13-17,15-24)23(30)29-8-7-16-1-6-21(27)22(28)10-16/h1-6,10,17-18H,7-9,11-15H2,(H,29,30)/t17-,18+,24?,25?.
What are the key properties of (5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide?
(5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide has a molecular weight of 462.85 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 102341548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).