N-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide

C25H25Cl2N3O3 — CID 67276159

IUPACN-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc(C#N)c1
InChIInChI=1S/C25H25Cl2N3O3/c1-25(2,33-22-9-6-17(26)11-21(22)27)24(32)29-18-12-19-7-8-20(13-18)30(19)23(31)16-5-3-4-15(10-16)14-28/h3-6,9-11,18-20H,7-8,12-13H2,1-2H3,(H,29,32)/t18?,19-,20+
InChIKeyFYJNDVNLTFCEKE-IHWFROFDSA-N
MW486.40 g/mol
LogP4.97
Rot. Bonds5

About N-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide

N-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide (PubChem CID 67276159) has the molecular formula C25H25Cl2N3O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is N-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide
PubChem CID67276159
Molecular FormulaC25H25Cl2N3O3
Molecular Weight486.40 g/mol
Exact Mass485.13
IUPAC NameN-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc(C#N)c1
InChIInChI=1S/C25H25Cl2N3O3/c1-25(2,33-22-9-6-17(26)11-21(22)27)24(32)29-18-12-19-7-8-20(13-18)30(19)23(31)16-5-3-4-15(10-16)14-28/h3-6,9-11,18-20H,7-8,12-13H2,1-2H3,(H,29,32)/t18?,19-,20+
InChIKeyFYJNDVNLTFCEKE-IHWFROFDSA-N
XLogP4.97
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide
CID 66910643
3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
CID 63763140
3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
CID 63762536
2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide
CID 89148971
2-(2,4-dichlorophenoxy)-2-methyl-N-[(1S,5R)-8-(6-methylsulfonyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide
CID 67276474
6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
CID 67275982
6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 67276308
6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide
CID 67275794
2-(4-chloro-2-fluorophenoxy)-2-methyl-N-piperidin-4-ylpropanamide
CID 142458000
6-[(1R,5S)-3-[[2-(2-chloro-4-phenylphenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 66910704
tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135339471
3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
CID 131639100

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide?
The IUPAC name of N-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide (CID 67276159) is N-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide.
What is the SMILES notation for N-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide?
The canonical SMILES for N-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc(C#N)c1.
What is the InChIKey of N-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide?
The InChIKey is FYJNDVNLTFCEKE-IHWFROFDSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3/c1-25(2,33-22-9-6-17(26)11-21(22)27)24(32)29-18-12-19-7-8-20(13-18)30(19)23(31)16-5-3-4-15(10-16)14-28/h3-6,9-11,18-20H,7-8,12-13H2,1-2H3,(H,29,32)/t18?,19-,20+.
What are the key properties of N-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide?
N-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide has a molecular weight of 486.40 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-(3-cyanobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4-dichlorophenoxy)-2-methylpropanamide is sourced from PubChem (CID 67276159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).