2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide

C30H38ClF3N2O5 — CID 134427185

IUPAC2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide
SMILESCC(C)Oc1cccc(C(O)(C(=O)N2CCC(CCCCOc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1
InChIInChI=1S/C30H38ClF3N2O5/c1-20(2)41-24-10-7-9-22(18-24)29(39,30(32,33)34)28(38)36-15-13-21(14-16-36)8-5-6-17-40-23-11-12-25(26(31)19-23)27(37)35(3)4/h7,9-12,18-21,39H,5-6,8,13-17H2,1-4H3
InChIKeyQRRMXVNKKWWKET-UHFFFAOYSA-N
MW599.09 g/mol
LogP6.07
Rot. Bonds11

About 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide

2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide (PubChem CID 134427185) has the molecular formula C30H38ClF3N2O5 and a molecular weight of 599.09 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide
PubChem CID134427185
Molecular FormulaC30H38ClF3N2O5
Molecular Weight599.09 g/mol
Exact Mass598.24
IUPAC Name2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide
SMILESCC(C)Oc1cccc(C(O)(C(=O)N2CCC(CCCCOc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1
InChIInChI=1S/C30H38ClF3N2O5/c1-20(2)41-24-10-7-9-22(18-24)29(39,30(32,33)34)28(38)36-15-13-21(14-16-36)8-5-6-17-40-23-11-12-25(26(31)19-23)27(37)35(3)4/h7,9-12,18-21,39H,5-6,8,13-17H2,1-4H3
InChIKeyQRRMXVNKKWWKET-UHFFFAOYSA-N
XLogP6.07
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.09
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide (CID 134427185) is 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide is CC(C)Oc1cccc(C(O)(C(=O)N2CCC(CCCCOc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide?
The InChIKey is QRRMXVNKKWWKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClF3N2O5/c1-20(2)41-24-10-7-9-22(18-24)29(39,30(32,33)34)28(38)36-15-13-21(14-16-36)8-5-6-17-40-23-11-12-25(26(31)19-23)27(37)35(3)4/h7,9-12,18-21,39H,5-6,8,13-17H2,1-4H3.
What are the key properties of 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide?
2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide has a molecular weight of 599.09 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]butoxy]benzamide is sourced from PubChem (CID 134427185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).