(3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid

C25H31Cl2FN4O3S — CID 172768596

IUPAC(3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESCSCCC1NC2(CCN(C(=O)O)CC2)N(Cc2ccc(F)cc2)C1=O.NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H24FN3O3S.C7H7Cl2N/c1-26-11-6-15-16(23)22(12-13-2-4-14(19)5-3-13)18(20-15)7-9-21(10-8-18)17(24)25;8-6-2-1-5(4-10)3-7(6)9/h2-5,15,20H,6-12H2,1H3,(H,24,25);1-3H,4,10H2
InChIKeyMQNCAYMHLBUCPQ-UHFFFAOYSA-N
MW557.52 g/mol
LogP4.80
Rot. Bonds6

About (3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid

(3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 172768596) has the molecular formula C25H31Cl2FN4O3S and a molecular weight of 557.52 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
PubChem CID172768596
Molecular FormulaC25H31Cl2FN4O3S
Molecular Weight557.52 g/mol
Exact Mass556.15
IUPAC Name(3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESCSCCC1NC2(CCN(C(=O)O)CC2)N(Cc2ccc(F)cc2)C1=O.NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H24FN3O3S.C7H7Cl2N/c1-26-11-6-15-16(23)22(12-13-2-4-14(19)5-3-13)18(20-15)7-9-21(10-8-18)17(24)25;8-6-2-1-5(4-10)3-7(6)9/h2-5,15,20H,6-12H2,1H3,(H,24,25);1-3H,4,10H2
InChIKeyMQNCAYMHLBUCPQ-UHFFFAOYSA-N
XLogP4.80
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.52
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-butanamide
CID 3006338
2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 11577619
N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 11685271
(6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888753
[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate
CID 68886430
[4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate
CID 68887382
(6S)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145483
4-Benzyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1-chloro-2-(trifluoromethyl)benzene
CID 160918469
[3-[[4-[5-[(3,4-Dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 71620667
N-[(3,4-dichlorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-N-methyl-5-oxothiomorpholine-3-carboxamide
CID 24673798
N-[(2-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255598
N-[(3-chloro-4-fluorophenyl)methyl]-2-{3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-1-yl}acetamide
CID 75255694

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid (CID 172768596) is (3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid is CSCCC1NC2(CCN(C(=O)O)CC2)N(Cc2ccc(F)cc2)C1=O.NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is MQNCAYMHLBUCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O3S.C7H7Cl2N/c1-26-11-6-15-16(23)22(12-13-2-4-14(19)5-3-13)18(20-15)7-9-21(10-8-18)17(24)25;8-6-2-1-5(4-10)3-7(6)9/h2-5,15,20H,6-12H2,1H3,(H,24,25);1-3H,4,10H2.
What are the key properties of (3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
(3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 557.52 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 172768596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).