3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C29H30ClF3N2O2 — CID 166969035

IUPAC3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCc1ccc(Cc2ccc(OC3CCN(C(=O)CC(N)Cc4cc(F)c(F)cc4F)CC3)cc2)c(Cl)c1
InChIInChI=1S/C29H30ClF3N2O2/c1-18-2-5-20(25(30)12-18)13-19-3-6-23(7-4-19)37-24-8-10-35(11-9-24)29(36)16-22(34)14-21-15-27(32)28(33)17-26(21)31/h2-7,12,15,17,22,24H,8-11,13-14,16,34H2,1H3
InChIKeyGADFQHADCQINDK-UHFFFAOYSA-N
MW531.02 g/mol
LogP5.99
Rot. Bonds8

About 3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 166969035) has the molecular formula C29H30ClF3N2O2 and a molecular weight of 531.02 g/mol. Its IUPAC name is 3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID166969035
Molecular FormulaC29H30ClF3N2O2
Molecular Weight531.02 g/mol
Exact Mass530.19
IUPAC Name3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCc1ccc(Cc2ccc(OC3CCN(C(=O)CC(N)Cc4cc(F)c(F)cc4F)CC3)cc2)c(Cl)c1
InChIInChI=1S/C29H30ClF3N2O2/c1-18-2-5-20(25(30)12-18)13-19-3-6-23(7-4-19)37-24-8-10-35(11-9-24)29(36)16-22(34)14-21-15-27(32)28(33)17-26(21)31/h2-7,12,15,17,22,24H,8-11,13-14,16,34H2,1H3
InChIKeyGADFQHADCQINDK-UHFFFAOYSA-N
XLogP5.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.02
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of 3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 166969035) is 3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for 3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is Cc1ccc(Cc2ccc(OC3CCN(C(=O)CC(N)Cc4cc(F)c(F)cc4F)CC3)cc2)c(Cl)c1.
What is the InChIKey of 3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is GADFQHADCQINDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N2O2/c1-18-2-5-20(25(30)12-18)13-19-3-6-23(7-4-19)37-24-8-10-35(11-9-24)29(36)16-22(34)14-21-15-27(32)28(33)17-26(21)31/h2-7,12,15,17,22,24H,8-11,13-14,16,34H2,1H3.
What are the key properties of 3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 531.02 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[4-[(2-chloro-4-methylphenyl)methyl]phenoxy]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 166969035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).