N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine

C24H28Cl2FN5O — CID 58393600

IUPACN'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N(C)CCN(C)C)c(F)c1
InChIInChI=1S/C24H28Cl2FN5O/c1-14-28-29-15(2)32(14)17-6-7-23(21(27)12-17)33-24-19-10-16(25)11-20(26)18(19)13-22(24)31(5)9-8-30(3)4/h6-7,10-12,22,24H,8-9,13H2,1-5H3/t22-,24-/m0/s1
InChIKeySRFRGOWIWSMXHD-UPVQGACJSA-N
MW492.43 g/mol
LogP4.87
Rot. Bonds7

About N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine

N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 58393600) has the molecular formula C24H28Cl2FN5O and a molecular weight of 492.43 g/mol. Its IUPAC name is N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID58393600
Molecular FormulaC24H28Cl2FN5O
Molecular Weight492.43 g/mol
Exact Mass491.17
IUPAC NameN'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N(C)CCN(C)C)c(F)c1
InChIInChI=1S/C24H28Cl2FN5O/c1-14-28-29-15(2)32(14)17-6-7-23(21(27)12-17)33-24-19-10-16(25)11-20(26)18(19)13-22(24)31(5)9-8-30(3)4/h6-7,10-12,22,24H,8-9,13H2,1-5H3/t22-,24-/m0/s1
InChIKeySRFRGOWIWSMXHD-UPVQGACJSA-N
XLogP4.87
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine with MolForge

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Related Compounds

4-[4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]morpholine
CID 76775285
(1S,2S)-4,6-dichloro-1-(2-fluoro-5-methylphenoxy)-N,N-dimethyl-2,3-dihydro-1H-inden-2-amine
CID 152646050
1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-4-fluoro-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67309607
(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-difluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67310213
(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 58393746
4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole
CID 173094096
(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67311481
4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole
CID 58393554
1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67310984
1-[4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]-1,4-diazepane
CID 76775018
(3R)-1-[(1S,2S)-6-chloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2-fluoro-1,3-dihydroinden-2-yl]pyrrolidin-3-ol
CID 122553224
(3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67309827

Frequently Asked Questions

What is the IUPAC name of N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine (CID 58393600) is N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine is Cc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N(C)CCN(C)C)c(F)c1.
What is the InChIKey of N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is SRFRGOWIWSMXHD-UPVQGACJSA-N. The full InChI is InChI=1S/C24H28Cl2FN5O/c1-14-28-29-15(2)32(14)17-6-7-23(21(27)12-17)33-24-19-10-16(25)11-20(26)18(19)13-22(24)31(5)9-8-30(3)4/h6-7,10-12,22,24H,8-9,13H2,1-5H3/t22-,24-/m0/s1.
What are the key properties of N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 492.43 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 58393600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).