(3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid

C21H32ClFN2O4 — CID 154915712

IUPAC(3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid
SMILESCc1ccc(Cl)c(CN(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)c1F.O=CO.O=CO
InChIInChI=1S/C19H28ClFN2.2CH2O2/c1-12-5-6-18(20)17(19(12)21)11-23(4)16-9-13-7-15(22(2)3)8-14(13)10-16;2*2-1-3/h5-6,13-16H,7-11H2,1-4H3;2*1H,(H,2,3)/t13-,14+,15?,16?;;
InChIKeySARSRFIFUVXJST-IJTOKZDFSA-N
MW430.95 g/mol
LogP3.74
Rot. Bonds4

About (3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid

(3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid (PubChem CID 154915712) has the molecular formula C21H32ClFN2O4 and a molecular weight of 430.95 g/mol. Its IUPAC name is (3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid
PubChem CID154915712
Molecular FormulaC21H32ClFN2O4
Molecular Weight430.95 g/mol
Exact Mass430.20
IUPAC Name(3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid
SMILESCc1ccc(Cl)c(CN(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)c1F.O=CO.O=CO
InChIInChI=1S/C19H28ClFN2.2CH2O2/c1-12-5-6-18(20)17(19(12)21)11-23(4)16-9-13-7-15(22(2)3)8-14(13)10-16;2*2-1-3/h5-6,13-16H,7-11H2,1-4H3;2*1H,(H,2,3)/t13-,14+,15?,16?;;
InChIKeySARSRFIFUVXJST-IJTOKZDFSA-N
XLogP3.74
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine
CID 135108043
(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid
CID 154915626
(3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid
CID 166599645
(3aR,6aS)-5-N-[(2,3-dimethylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine
CID 135099440
2-(6-chloro-2-fluoro-3-methylphenyl)acetic acid
CID 2773689
(6-chloro-2-fluoro-3-methylphenyl)methanethiol
CID 86098483
3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one
CID 135109757
(6-chloro-2-fluoro-3-methylphenyl)methanesulfonyl chloride
CID 84709005
methyl (2S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
CID 50983569
2-(6-chloro-2-fluoro-3-methylphenyl)ethanamine
CID 53403713
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide
CID 134704174
4-[(2-chloro-6-fluorophenyl)methyl-methylamino]cyclohexan-1-one
CID 79119937

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid?
The IUPAC name of (3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid (CID 154915712) is (3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid.
What is the SMILES notation for (3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid?
The canonical SMILES for (3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid is Cc1ccc(Cl)c(CN(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)c1F.O=CO.O=CO.
What is the InChIKey of (3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid?
The InChIKey is SARSRFIFUVXJST-IJTOKZDFSA-N. The full InChI is InChI=1S/C19H28ClFN2.2CH2O2/c1-12-5-6-18(20)17(19(12)21)11-23(4)16-9-13-7-15(22(2)3)8-14(13)10-16;2*2-1-3/h5-6,13-16H,7-11H2,1-4H3;2*1H,(H,2,3)/t13-,14+,15?,16?;;.
What are the key properties of (3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid?
(3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid has a molecular weight of 430.95 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid is sourced from PubChem (CID 154915712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).