(2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide

C24H23ClF2N2O3 — CID 42248164

IUPAC(2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)/C=C/c2cccc(F)c2F)CC3)cc1Cl
InChIInChI=1S/C24H23ClF2N2O3/c1-32-20-7-6-16(13-18(20)25)28-23(31)17-14-24(17)9-11-29(12-10-24)21(30)8-5-15-3-2-4-19(26)22(15)27/h2-8,13,17H,9-12,14H2,1H3,(H,28,31)/b8-5+/t17-/m0/s1
InChIKeyMAXXVXYRGZGKML-JZLODUJNSA-N
MW460.91 g/mol
LogP4.91
Rot. Bonds5

About (2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide

(2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42248164) has the molecular formula C24H23ClF2N2O3 and a molecular weight of 460.91 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID42248164
Molecular FormulaC24H23ClF2N2O3
Molecular Weight460.91 g/mol
Exact Mass460.14
IUPAC Name(2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)/C=C/c2cccc(F)c2F)CC3)cc1Cl
InChIInChI=1S/C24H23ClF2N2O3/c1-32-20-7-6-16(13-18(20)25)28-23(31)17-14-24(17)9-11-29(12-10-24)21(30)8-5-15-3-2-4-19(26)22(15)27/h2-8,13,17H,9-12,14H2,1H3,(H,28,31)/b8-5+/t17-/m0/s1
InChIKeyMAXXVXYRGZGKML-JZLODUJNSA-N
XLogP4.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(3-chloro-4-methoxyphenyl)-6-(3-methylbutyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26349243
6-[(4-acetamidophenyl)methyl]-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45202277
N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45181094
N-(3-chloro-4-methoxyphenyl)-6-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126463914
N-(3-chloro-4-methoxyphenyl)-6-(quinolin-5-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45166342
N-(3-chloro-4-methoxyphenyl)-6-[[3-(2-hydroxyethoxy)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126463182
1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-chloro-4-methoxyphenyl)piperidine-4-carboxamide
CID 45013321
N-(3-chloro-4-methoxyphenyl)-6-(quinolin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45165561
(2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42399151
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973848
1-N-(3-chloro-4-methoxyphenyl)-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982906
N-(3-chloro-4-methoxyphenyl)-3,3-difluorocyclobutane-1-carboxamide
CID 155823143

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 42248164) is (2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide is COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)/C=C/c2cccc(F)c2F)CC3)cc1Cl.
What is the InChIKey of (2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is MAXXVXYRGZGKML-JZLODUJNSA-N. The full InChI is InChI=1S/C24H23ClF2N2O3/c1-32-20-7-6-16(13-18(20)25)28-23(31)17-14-24(17)9-11-29(12-10-24)21(30)8-5-15-3-2-4-19(26)22(15)27/h2-8,13,17H,9-12,14H2,1H3,(H,28,31)/b8-5+/t17-/m0/s1.
What are the key properties of (2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 460.91 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42248164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).