[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)quinolin-4-yl]methanone

C29H30Cl2F3N3O2 — CID 59265896

IUPAC[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)quinolin-4-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)nc2ccccc12)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C29H30Cl2F3N3O2/c30-24-6-5-18(14-25(24)31)13-19-7-10-37(16-20(19)17-38)21-8-11-36(12-9-21)28(39)23-15-27(29(32,33)34)35-26-4-2-1-3-22(23)26/h1-6,14-15,19-21,38H,7-13,16-17H2/t19?,20-/m0/s1
InChIKeyQMMXYBOKAOBKLO-ANYOKISRSA-N
MW580.48 g/mol
LogP6.34
Rot. Bonds5

About [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)quinolin-4-yl]methanone

[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)quinolin-4-yl]methanone (PubChem CID 59265896) has the molecular formula C29H30Cl2F3N3O2 and a molecular weight of 580.48 g/mol. Its IUPAC name is [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)quinolin-4-yl]methanone
PubChem CID59265896
Molecular FormulaC29H30Cl2F3N3O2
Molecular Weight580.48 g/mol
Exact Mass579.17
IUPAC Name[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)quinolin-4-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)nc2ccccc12)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C29H30Cl2F3N3O2/c30-24-6-5-18(14-25(24)31)13-19-7-10-37(16-20(19)17-38)21-8-11-36(12-9-21)28(39)23-15-27(29(32,33)34)35-26-4-2-1-3-22(23)26/h1-6,14-15,19-21,38H,7-13,16-17H2/t19?,20-/m0/s1
InChIKeyQMMXYBOKAOBKLO-ANYOKISRSA-N
XLogP6.34
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.48
LogP ≤ 56.34
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]-[2-(trifluoromethyl)quinolin-4-yl]methanone?
The IUPAC name of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)quinolin-4-yl]methanone (CID 59265896) is [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)quinolin-4-yl]methanone.
What is the SMILES notation for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)quinolin-4-yl]methanone?
The canonical SMILES for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)quinolin-4-yl]methanone is O=C(c1cc(C(F)(F)F)nc2ccccc12)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]-[2-(trifluoromethyl)quinolin-4-yl]methanone?
The InChIKey is QMMXYBOKAOBKLO-ANYOKISRSA-N. The full InChI is InChI=1S/C29H30Cl2F3N3O2/c30-24-6-5-18(14-25(24)31)13-19-7-10-37(16-20(19)17-38)21-8-11-36(12-9-21)28(39)23-15-27(29(32,33)34)35-26-4-2-1-3-22(23)26/h1-6,14-15,19-21,38H,7-13,16-17H2/t19?,20-/m0/s1.
What are the key properties of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)quinolin-4-yl]methanone?
[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)quinolin-4-yl]methanone has a molecular weight of 580.48 g/mol, XLogP of 6.34, 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]-[2-(trifluoromethyl)quinolin-4-yl]methanone is sourced from PubChem (CID 59265896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).