(2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide

C26H31Cl2FN2O — CID 167005854

IUPAC(2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2F)[C@H](C)NC12CCC(C)(C)CC2
InChIInChI=1S/C26H31Cl2FN2O/c1-15-8-9-17(27)14-20(15)30-24(32)22-21(18-6-5-7-19(28)23(18)29)16(2)31-26(22)12-10-25(3,4)11-13-26/h5-9,14,16,21-22,31H,10-13H2,1-4H3,(H,30,32)/t16-,21+,22+/m0/s1
InChIKeyKCKIQEOVUBXIDU-KNXBSLHKSA-N
MW477.45 g/mol
LogP7.11
Rot. Bonds3

About (2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide

(2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide (PubChem CID 167005854) has the molecular formula C26H31Cl2FN2O and a molecular weight of 477.45 g/mol. Its IUPAC name is (2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide
PubChem CID167005854
Molecular FormulaC26H31Cl2FN2O
Molecular Weight477.45 g/mol
Exact Mass476.18
IUPAC Name(2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2F)[C@H](C)NC12CCC(C)(C)CC2
InChIInChI=1S/C26H31Cl2FN2O/c1-15-8-9-17(27)14-20(15)30-24(32)22-21(18-6-5-7-19(28)23(18)29)16(2)31-26(22)12-10-25(3,4)11-13-26/h5-9,14,16,21-22,31H,10-13H2,1-4H3,(H,30,32)/t16-,21+,22+/m0/s1
InChIKeyKCKIQEOVUBXIDU-KNXBSLHKSA-N
XLogP7.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide with MolForge

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Related Compounds

3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-2-N-methyl-1-azaspiro[4.5]decane-2,4-dicarboxamide
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CID 2886748
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trans-(1R,2R)-N-(5-chloro-2-methylphenyl)-2-phenylcyclopropane-1-carboxamide
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N-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
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methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(cyclopropylmethyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate
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CID 170673466
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-(2,4,5-trimethylphenyl)pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide?
The IUPAC name of (2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide (CID 167005854) is (2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for (2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for (2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide is Cc1ccc(Cl)cc1NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2F)[C@H](C)NC12CCC(C)(C)CC2.
What is the InChIKey of (2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide?
The InChIKey is KCKIQEOVUBXIDU-KNXBSLHKSA-N. The full InChI is InChI=1S/C26H31Cl2FN2O/c1-15-8-9-17(27)14-20(15)30-24(32)22-21(18-6-5-7-19(28)23(18)29)16(2)31-26(22)12-10-25(3,4)11-13-26/h5-9,14,16,21-22,31H,10-13H2,1-4H3,(H,30,32)/t16-,21+,22+/m0/s1.
What are the key properties of (2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide?
(2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide has a molecular weight of 477.45 g/mol, XLogP of 7.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 167005854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).