(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid

C27H31Cl2F3N2O3 — CID 11444350

IUPAC(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(C(F)(F)F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C27H31Cl2F3N2O3/c28-23-5-4-22(16-24(23)29)37-21-8-10-33(11-9-21)17-18-6-12-34(13-7-18)25(26(35)36)15-19-2-1-3-20(14-19)27(30,31)32/h1-5,14,16,18,21,25H,6-13,15,17H2,(H,35,36)/t25-/m0/s1
InChIKeyNMLHPAJBQUFHAV-VWLOTQADSA-N
MW559.46 g/mol
LogP6.26
Rot. Bonds8

About (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 11444350) has the molecular formula C27H31Cl2F3N2O3 and a molecular weight of 559.46 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID11444350
Molecular FormulaC27H31Cl2F3N2O3
Molecular Weight559.46 g/mol
Exact Mass558.17
IUPAC Name(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(C(F)(F)F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C27H31Cl2F3N2O3/c28-23-5-4-22(16-24(23)29)37-21-8-10-33(11-9-21)17-18-6-12-34(13-7-18)25(26(35)36)15-19-2-1-3-20(14-19)27(30,31)32/h1-5,14,16,18,21,25H,6-13,15,17H2,(H,35,36)/t25-/m0/s1
InChIKeyNMLHPAJBQUFHAV-VWLOTQADSA-N
XLogP6.26
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.46
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 11444350) is (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid is O=C(O)[C@H](Cc1cccc(C(F)(F)F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is NMLHPAJBQUFHAV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31Cl2F3N2O3/c28-23-5-4-22(16-24(23)29)37-21-8-10-33(11-9-21)17-18-6-12-34(13-7-18)25(26(35)36)15-19-2-1-3-20(14-19)27(30,31)32/h1-5,14,16,18,21,25H,6-13,15,17H2,(H,35,36)/t25-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 559.46 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 11444350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).