N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C35H42F3N5O4 — CID 139949210

IUPACN-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1ncnc(OCC)c1N(CCCCN1CC[C@H](NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1)C(=O)C1CCC1
InChIInChI=1S/C35H42F3N5O4/c1-3-46-32-30(33(47-4-2)40-23-39-32)43(34(45)25-10-9-11-25)20-8-7-19-42-21-18-27(22-42)41-31(44)29-13-6-5-12-28(29)24-14-16-26(17-15-24)35(36,37)38/h5-6,12-17,23,25,27H,3-4,7-11,18-22H2,1-2H3,(H,41,44)/t27-/m0/s1
InChIKeyAAHYLDBNDJVHOC-MHZLTWQESA-N
MW653.75 g/mol
LogP6.38
Rot. Bonds14

About N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 139949210) has the molecular formula C35H42F3N5O4 and a molecular weight of 653.75 g/mol. Its IUPAC name is N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID139949210
Molecular FormulaC35H42F3N5O4
Molecular Weight653.75 g/mol
Exact Mass653.32
IUPAC NameN-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1ncnc(OCC)c1N(CCCCN1CC[C@H](NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1)C(=O)C1CCC1
InChIInChI=1S/C35H42F3N5O4/c1-3-46-32-30(33(47-4-2)40-23-39-32)43(34(45)25-10-9-11-25)20-8-7-19-42-21-18-27(22-42)41-31(44)29-13-6-5-12-28(29)24-14-16-26(17-15-24)35(36,37)38/h5-6,12-17,23,25,27H,3-4,7-11,18-22H2,1-2H3,(H,41,44)/t27-/m0/s1
InChIKeyAAHYLDBNDJVHOC-MHZLTWQESA-N
XLogP6.38
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 56.38
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-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949063
N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide
CID 139949221
N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949151
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
methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995675
butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995586
ethyl 3-methyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995560
2-ethoxyethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 70027950
2-methyl-N-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]benzamide
CID 39511855

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 139949210) is N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is CCOc1ncnc(OCC)c1N(CCCCN1CC[C@H](NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1)C(=O)C1CCC1.
What is the InChIKey of N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AAHYLDBNDJVHOC-MHZLTWQESA-N. The full InChI is InChI=1S/C35H42F3N5O4/c1-3-46-32-30(33(47-4-2)40-23-39-32)43(34(45)25-10-9-11-25)20-8-7-19-42-21-18-27(22-42)41-31(44)29-13-6-5-12-28(29)24-14-16-26(17-15-24)35(36,37)38/h5-6,12-17,23,25,27H,3-4,7-11,18-22H2,1-2H3,(H,41,44)/t27-/m0/s1.
What are the key properties of N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 653.75 g/mol, XLogP of 6.38, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139949210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).