[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C25H28Cl2F3N3O2 — CID 59265917

IUPAC[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C25H28Cl2F3N3O2/c26-21-3-1-16(12-22(21)27)11-17-5-8-33(14-19(17)15-34)20-6-9-32(10-7-20)24(35)18-2-4-23(31-13-18)25(28,29)30/h1-4,12-13,17,19-20,34H,5-11,14-15H2/t17?,19-/m0/s1
InChIKeyGDGBPZPIGAJZNO-NNBQYGFHSA-N
MW530.42 g/mol
LogP5.18
Rot. Bonds5

About [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59265917) has the molecular formula C25H28Cl2F3N3O2 and a molecular weight of 530.42 g/mol. Its IUPAC name is [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID59265917
Molecular FormulaC25H28Cl2F3N3O2
Molecular Weight530.42 g/mol
Exact Mass529.15
IUPAC Name[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C25H28Cl2F3N3O2/c26-21-3-1-16(12-22(21)27)11-17-5-8-33(14-19(17)15-34)20-6-9-32(10-7-20)24(35)18-2-4-23(31-13-18)25(28,29)30/h1-4,12-13,17,19-20,34H,5-11,14-15H2/t17?,19-/m0/s1
InChIKeyGDGBPZPIGAJZNO-NNBQYGFHSA-N
XLogP5.18
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.42
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 59265917) is [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)nc1)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1.
What is the InChIKey of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is GDGBPZPIGAJZNO-NNBQYGFHSA-N. The full InChI is InChI=1S/C25H28Cl2F3N3O2/c26-21-3-1-16(12-22(21)27)11-17-5-8-33(14-19(17)15-34)20-6-9-32(10-7-20)24(35)18-2-4-23(31-13-18)25(28,29)30/h1-4,12-13,17,19-20,34H,5-11,14-15H2/t17?,19-/m0/s1.
What are the key properties of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 530.42 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59265917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).