2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide

C28H27ClF3N3O3 — CID 129144032

IUPAC2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc(N3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)cc2)cc1Cl
InChIInChI=1S/C28H27ClF3N3O3/c1-33(2)25(36)23-13-10-20(18-24(23)29)19-8-11-22(12-9-19)34-14-16-35(17-15-34)26(37)27(38,28(30,31)32)21-6-4-3-5-7-21/h3-13,18,38H,14-17H2,1-2H3/t27-/m1/s1
InChIKeyDCTRCPFBZPWZBY-HHHXNRCGSA-N
MW545.99 g/mol
LogP4.81
Rot. Bonds5

About 2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide

2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide (PubChem CID 129144032) has the molecular formula C28H27ClF3N3O3 and a molecular weight of 545.99 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide
PubChem CID129144032
Molecular FormulaC28H27ClF3N3O3
Molecular Weight545.99 g/mol
Exact Mass545.17
IUPAC Name2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc(N3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)cc2)cc1Cl
InChIInChI=1S/C28H27ClF3N3O3/c1-33(2)25(36)23-13-10-20(18-24(23)29)19-8-11-22(12-9-19)34-14-16-35(17-15-34)26(37)27(38,28(30,31)32)21-6-4-3-5-7-21/h3-13,18,38H,14-17H2,1-2H3/t27-/m1/s1
InChIKeyDCTRCPFBZPWZBY-HHHXNRCGSA-N
XLogP4.81
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.99
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide (CID 129144032) is 2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide is CN(C)C(=O)c1ccc(-c2ccc(N3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)cc2)cc1Cl.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide?
The InChIKey is DCTRCPFBZPWZBY-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27ClF3N3O3/c1-33(2)25(36)23-13-10-20(18-24(23)29)19-8-11-22(12-9-19)34-14-16-35(17-15-34)26(37)27(38,28(30,31)32)21-6-4-3-5-7-21/h3-13,18,38H,14-17H2,1-2H3/t27-/m1/s1.
What are the key properties of 2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide?
2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide has a molecular weight of 545.99 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 129144032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).