(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid

C29H37Cl2FN2O3 — CID 66615658

IUPAC(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid
SMILESCc1c(OC2CCN(CC3CCN([C@](C)(C(=O)O)C(C)c4ccc(F)cc4)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C29H37Cl2FN2O3/c1-19-26(9-8-25(30)27(19)31)37-24-12-14-33(15-13-24)18-21-10-16-34(17-11-21)29(3,28(35)36)20(2)22-4-6-23(32)7-5-22/h4-9,20-21,24H,10-18H2,1-3H3,(H,35,36)/t20?,29-/m0/s1
InChIKeyHKIGKHCTRWGTBA-PRTIIRGTSA-N
MW551.53 g/mol
LogP6.64
Rot. Bonds8

About (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid

(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid (PubChem CID 66615658) has the molecular formula C29H37Cl2FN2O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid
PubChem CID66615658
Molecular FormulaC29H37Cl2FN2O3
Molecular Weight551.53 g/mol
Exact Mass550.22
IUPAC Name(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid
SMILESCc1c(OC2CCN(CC3CCN([C@](C)(C(=O)O)C(C)c4ccc(F)cc4)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C29H37Cl2FN2O3/c1-19-26(9-8-25(30)27(19)31)37-24-12-14-33(15-13-24)18-21-10-16-34(17-11-21)29(3,28(35)36)20(2)22-4-6-23(32)7-5-22/h4-9,20-21,24H,10-18H2,1-3H3,(H,35,36)/t20?,29-/m0/s1
InChIKeyHKIGKHCTRWGTBA-PRTIIRGTSA-N
XLogP6.64
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 56.64
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-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid (CID 66615658) is (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid is Cc1c(OC2CCN(CC3CCN([C@](C)(C(=O)O)C(C)c4ccc(F)cc4)CC3)CC2)ccc(Cl)c1Cl.
What is the InChIKey of (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid?
The InChIKey is HKIGKHCTRWGTBA-PRTIIRGTSA-N. The full InChI is InChI=1S/C29H37Cl2FN2O3/c1-19-26(9-8-25(30)27(19)31)37-24-12-14-33(15-13-24)18-21-10-16-34(17-11-21)29(3,28(35)36)20(2)22-4-6-23(32)7-5-22/h4-9,20-21,24H,10-18H2,1-3H3,(H,35,36)/t20?,29-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid?
(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid has a molecular weight of 551.53 g/mol, XLogP of 6.64, 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-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylbutanoic acid is sourced from PubChem (CID 66615658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).