(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine

C25H25Cl3FN3O3S — CID 159972598

IUPAC(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine
SMILESCN(C)[C@H]1C[C@@H](c2cccc(Cl)c2Cl)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl
InChIInChI=1S/C25H25Cl3FN3O3S/c1-32(2)21-10-15(17-4-3-5-18(26)25(17)28)6-7-22(21)35-23-12-20(29)24(11-19(23)27)36(33,34)13-16-8-9-30-14-31-16/h3-5,8-9,11-12,14-15,21-22H,6-7,10,13H2,1-2H3/t15-,21-,22-/m0/s1
InChIKeyOESXNEQFIWXYGA-RXYZOABWSA-N
MW572.92 g/mol
LogP6.20
Rot. Bonds7

About (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine

(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine (PubChem CID 159972598) has the molecular formula C25H25Cl3FN3O3S and a molecular weight of 572.92 g/mol. Its IUPAC name is (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine
PubChem CID159972598
Molecular FormulaC25H25Cl3FN3O3S
Molecular Weight572.92 g/mol
Exact Mass571.07
IUPAC Name(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine
SMILESCN(C)[C@H]1C[C@@H](c2cccc(Cl)c2Cl)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl
InChIInChI=1S/C25H25Cl3FN3O3S/c1-32(2)21-10-15(17-4-3-5-18(26)25(17)28)6-7-22(21)35-23-12-20(29)24(11-19(23)27)36(33,34)13-16-8-9-30-14-31-16/h3-5,8-9,11-12,14-15,21-22H,6-7,10,13H2,1-2H3/t15-,21-,22-/m0/s1
InChIKeyOESXNEQFIWXYGA-RXYZOABWSA-N
XLogP6.20
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.92
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine with MolForge

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Related Compounds

US10457654, Example 239
CID 134429964
US11028075, Example 67
CID 139433638
US11028075, Example 86
CID 139433806
US10457654, Example 238
CID 134429699
US11028075, Example 75
CID 139433486
US11028075, Example 91
CID 139433568
US11028075, Example 76
CID 139433632
US11028075, Example 74
CID 139433686
US11028075, Example 65
CID 139433690
US11028075, Example 92
CID 139433763
US11028075, Example 83
CID 139444056
[[5-chloro-4-[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate
CID 139433639

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine?
The IUPAC name of (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine (CID 159972598) is (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine.
What is the SMILES notation for (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine?
The canonical SMILES for (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine is CN(C)[C@H]1C[C@@H](c2cccc(Cl)c2Cl)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.
What is the InChIKey of (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine?
The InChIKey is OESXNEQFIWXYGA-RXYZOABWSA-N. The full InChI is InChI=1S/C25H25Cl3FN3O3S/c1-32(2)21-10-15(17-4-3-5-18(26)25(17)28)6-7-22(21)35-23-12-20(29)24(11-19(23)27)36(33,34)13-16-8-9-30-14-31-16/h3-5,8-9,11-12,14-15,21-22H,6-7,10,13H2,1-2H3/t15-,21-,22-/m0/s1.
What are the key properties of (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine?
(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine has a molecular weight of 572.92 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,3-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 159972598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).