2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide

C31H29ClFN3O2 — CID 42816527

IUPAC2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide
SMILESCC(c1ccccc1)N(Cc1cc(NC(=O)c2ccccc2Cl)ccc1N(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C31H29ClFN3O2/c1-21(22-9-5-4-6-10-22)36(31(38)23-13-15-25(33)16-14-23)20-24-19-26(17-18-29(24)35(2)3)34-30(37)27-11-7-8-12-28(27)32/h4-19,21H,20H2,1-3H3,(H,34,37)
InChIKeyMUPAYUOQSQMYRU-UHFFFAOYSA-N
MW530.04 g/mol
LogP7.20
Rot. Bonds8

About 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide

2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide (PubChem CID 42816527) has the molecular formula C31H29ClFN3O2 and a molecular weight of 530.04 g/mol. Its IUPAC name is 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide
PubChem CID42816527
Molecular FormulaC31H29ClFN3O2
Molecular Weight530.04 g/mol
Exact Mass529.19
IUPAC Name2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide
SMILESCC(c1ccccc1)N(Cc1cc(NC(=O)c2ccccc2Cl)ccc1N(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C31H29ClFN3O2/c1-21(22-9-5-4-6-10-22)36(31(38)23-13-15-25(33)16-14-23)20-24-19-26(17-18-29(24)35(2)3)34-30(37)27-11-7-8-12-28(27)32/h4-19,21H,20H2,1-3H3,(H,34,37)
InChIKeyMUPAYUOQSQMYRU-UHFFFAOYSA-N
XLogP7.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.04
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128356
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128283
2-chloro-N-[3-[[cyclopropanecarbonyl-[(1S)-1-phenylethyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128344
2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128314
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128317
N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide
CID 93128214
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128322
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128311
2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128364
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93128295
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128984
N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128624

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide (CID 42816527) is 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide is CC(c1ccccc1)N(Cc1cc(NC(=O)c2ccccc2Cl)ccc1N(C)C)C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide?
The InChIKey is MUPAYUOQSQMYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN3O2/c1-21(22-9-5-4-6-10-22)36(31(38)23-13-15-25(33)16-14-23)20-24-19-26(17-18-29(24)35(2)3)34-30(37)27-11-7-8-12-28(27)32/h4-19,21H,20H2,1-3H3,(H,34,37).
What are the key properties of 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide?
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide has a molecular weight of 530.04 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide is sourced from PubChem (CID 42816527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).