N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C33H38F5N5O4 — CID 139949063

IUPACN-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1ncnc(OCC)c1N(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)C(=O)C(F)F
InChIInChI=1S/C33H38F5N5O4/c1-3-46-30-27(31(47-4-2)40-21-39-30)43(32(45)28(34)35)18-8-7-17-42-19-15-24(16-20-42)41-29(44)26-10-6-5-9-25(26)22-11-13-23(14-12-22)33(36,37)38/h5-6,9-14,21,24,28H,3-4,7-8,15-20H2,1-2H3,(H,41,44)
InChIKeyJSRSBDQKRNFLKE-UHFFFAOYSA-N
MW663.69 g/mol
LogP6.23
Rot. Bonds14

About N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 139949063) has the molecular formula C33H38F5N5O4 and a molecular weight of 663.69 g/mol. Its IUPAC name is N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID139949063
Molecular FormulaC33H38F5N5O4
Molecular Weight663.69 g/mol
Exact Mass663.28
IUPAC NameN-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1ncnc(OCC)c1N(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)C(=O)C(F)F
InChIInChI=1S/C33H38F5N5O4/c1-3-46-30-27(31(47-4-2)40-21-39-30)43(32(45)28(34)35)18-8-7-17-42-19-15-24(16-20-42)41-29(44)26-10-6-5-9-25(26)22-11-13-23(14-12-22)33(36,37)38/h5-6,9-14,21,24,28H,3-4,7-8,15-20H2,1-2H3,(H,41,44)
InChIKeyJSRSBDQKRNFLKE-UHFFFAOYSA-N
XLogP6.23
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.69
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949210
N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949151
N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide
CID 139949221
N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949097
methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995521
methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995602
methyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995535
butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995586
methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995675
ethyl 3-methyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995560
propyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995694
2-ethoxyethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 70027950

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 139949063) is N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is CCOc1ncnc(OCC)c1N(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)C(=O)C(F)F.
What is the InChIKey of N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JSRSBDQKRNFLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F5N5O4/c1-3-46-30-27(31(47-4-2)40-21-39-30)43(32(45)28(34)35)18-8-7-17-42-19-15-24(16-20-42)41-29(44)26-10-6-5-9-25(26)22-11-13-23(14-12-22)33(36,37)38/h5-6,9-14,21,24,28H,3-4,7-8,15-20H2,1-2H3,(H,41,44).
What are the key properties of N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 663.69 g/mol, XLogP of 6.23, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139949063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).