N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide

C22H26Cl2FN3O3 — CID 170330311

IUPACN-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide
SMILESCN1C(=O)NC2(CCC(C(=O)N[C@H](c3c(F)ccc(Cl)c3Cl)C3(C)CCCC3)C2)C1=O
InChIInChI=1S/C22H26Cl2FN3O3/c1-21(8-3-4-9-21)17(15-14(25)6-5-13(23)16(15)24)26-18(29)12-7-10-22(11-12)19(30)28(2)20(31)27-22/h5-6,12,17H,3-4,7-11H2,1-2H3,(H,26,29)(H,27,31)/t12?,17-,22?/m1/s1
InChIKeyIFNLWRHEKVEIHI-NWMPWSGNSA-N
MW470.37 g/mol
LogP4.59
Rot. Bonds4

About N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide

N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide (PubChem CID 170330311) has the molecular formula C22H26Cl2FN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound NameN-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide
PubChem CID170330311
Molecular FormulaC22H26Cl2FN3O3
Molecular Weight470.37 g/mol
Exact Mass469.13
IUPAC NameN-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide
SMILESCN1C(=O)NC2(CCC(C(=O)N[C@H](c3c(F)ccc(Cl)c3Cl)C3(C)CCCC3)C2)C1=O
InChIInChI=1S/C22H26Cl2FN3O3/c1-21(8-3-4-9-21)17(15-14(25)6-5-13(23)16(15)24)26-18(29)12-7-10-22(11-12)19(30)28(2)20(31)27-22/h5-6,12,17H,3-4,7-11H2,1-2H3,(H,26,29)(H,27,31)/t12?,17-,22?/m1/s1
InChIKeyIFNLWRHEKVEIHI-NWMPWSGNSA-N
XLogP4.59
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide (CID 170330311) is N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide is CN1C(=O)NC2(CCC(C(=O)N[C@H](c3c(F)ccc(Cl)c3Cl)C3(C)CCCC3)C2)C1=O.
What is the InChIKey of N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide?
The InChIKey is IFNLWRHEKVEIHI-NWMPWSGNSA-N. The full InChI is InChI=1S/C22H26Cl2FN3O3/c1-21(8-3-4-9-21)17(15-14(25)6-5-13(23)16(15)24)26-18(29)12-7-10-22(11-12)19(30)28(2)20(31)27-22/h5-6,12,17H,3-4,7-11H2,1-2H3,(H,26,29)(H,27,31)/t12?,17-,22?/m1/s1.
What are the key properties of N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide?
N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide has a molecular weight of 470.37 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170330311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).