2-chloro-N-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide

C30H39ClF3N3O3 — CID 134427180

IUPAC2-chloro-N-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(OCCCCC2CCN(C(=O)[C@H](c3ccccc3)C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C30H39ClF3N3O3/c1-36(2)17-8-16-35-28(38)25-13-12-24(21-26(25)31)40-20-7-6-9-22-14-18-37(19-15-22)29(39)27(30(32,33)34)23-10-4-3-5-11-23/h3-5,10-13,21-22,27H,6-9,14-20H2,1-2H3,(H,35,38)/t27-/m0/s1
InChIKeyDMZCOSMDJQLSNY-MHZLTWQESA-N
MW582.11 g/mol
LogP6.16
Rot. Bonds13

About 2-chloro-N-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide

2-chloro-N-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide (PubChem CID 134427180) has the molecular formula C30H39ClF3N3O3 and a molecular weight of 582.11 g/mol. Its IUPAC name is 2-chloro-N-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
PubChem CID134427180
Molecular FormulaC30H39ClF3N3O3
Molecular Weight582.11 g/mol
Exact Mass581.26
IUPAC Name2-chloro-N-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(OCCCCC2CCN(C(=O)[C@H](c3ccccc3)C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C30H39ClF3N3O3/c1-36(2)17-8-16-35-28(38)25-13-12-24(21-26(25)31)40-20-7-6-9-22-14-18-37(19-15-22)29(39)27(30(32,33)34)23-10-4-3-5-11-23/h3-5,10-13,21-22,27H,6-9,14-20H2,1-2H3,(H,35,38)/t27-/m0/s1
InChIKeyDMZCOSMDJQLSNY-MHZLTWQESA-N
XLogP6.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.11
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
The IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide (CID 134427180) is 2-chloro-N-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
The canonical SMILES for 2-chloro-N-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide is CN(C)CCCNC(=O)c1ccc(OCCCCC2CCN(C(=O)[C@H](c3ccccc3)C(F)(F)F)CC2)cc1Cl.
What is the InChIKey of 2-chloro-N-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
The InChIKey is DMZCOSMDJQLSNY-MHZLTWQESA-N. The full InChI is InChI=1S/C30H39ClF3N3O3/c1-36(2)17-8-16-35-28(38)25-13-12-24(21-26(25)31)40-20-7-6-9-22-14-18-37(19-15-22)29(39)27(30(32,33)34)23-10-4-3-5-11-23/h3-5,10-13,21-22,27H,6-9,14-20H2,1-2H3,(H,35,38)/t27-/m0/s1.
What are the key properties of 2-chloro-N-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
2-chloro-N-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide has a molecular weight of 582.11 g/mol, XLogP of 6.16, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(dimethylamino)propyl]-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide is sourced from PubChem (CID 134427180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).