5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide

C42H45F3N4O3S — CID 123530938

IUPAC5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)Nc4ccc(C(F)(F)F)cc4)cc3)nc2)cc1
InChIInChI=1S/C42H45F3N4O3S/c1-5-6-7-8-9-24-52-34-20-14-29(15-21-34)31-26-46-38(47-27-31)30-12-10-28(11-13-30)25-35(49-40(51)36-22-23-37(53-36)41(2,3)4)39(50)48-33-18-16-32(17-19-33)42(43,44)45/h10-23,26-27,35H,5-9,24-25H2,1-4H3,(H,48,50)(H,49,51)
InChIKeyXMNXVMAKSALEIA-UHFFFAOYSA-N
MW742.91 g/mol
LogP10.52
Rot. Bonds15

About 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide

5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide (PubChem CID 123530938) has the molecular formula C42H45F3N4O3S and a molecular weight of 742.91 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide
PubChem CID123530938
Molecular FormulaC42H45F3N4O3S
Molecular Weight742.91 g/mol
Exact Mass742.32
IUPAC Name5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)Nc4ccc(C(F)(F)F)cc4)cc3)nc2)cc1
InChIInChI=1S/C42H45F3N4O3S/c1-5-6-7-8-9-24-52-34-20-14-29(15-21-34)31-26-46-38(47-27-31)30-12-10-28(11-13-30)25-35(49-40(51)36-22-23-37(53-36)41(2,3)4)39(50)48-33-18-16-32(17-19-33)42(43,44)45/h10-23,26-27,35H,5-9,24-25H2,1-4H3,(H,48,50)(H,49,51)
InChIKeyXMNXVMAKSALEIA-UHFFFAOYSA-N
XLogP10.52
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.91
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-aminopyrimidin-4-yl)-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 11537999
N-[(2-fluorophenyl)methyl]-5-[2-(4-methoxyanilino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036740
N-[(3-fluorophenyl)methyl]-5-[2-(4-methoxyanilino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036741
N-[(4-fluorophenyl)methyl]-5-[2-(4-methoxyanilino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036742
6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
CID 24763294
5-[5-fluoro-2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 59777085
5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 59777105
(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoic acid
CID 89633709
(2R,4S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 117748594
(2R)-2-[[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 117748756
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 117748788
(2R)-2-[[(2S)-3-[4-[5-(3-butoxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid
CID 117748794

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide (CID 123530938) is 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)Nc4ccc(C(F)(F)F)cc4)cc3)nc2)cc1.
What is the InChIKey of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide?
The InChIKey is XMNXVMAKSALEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N4O3S/c1-5-6-7-8-9-24-52-34-20-14-29(15-21-34)31-26-46-38(47-27-31)30-12-10-28(11-13-30)25-35(49-40(51)36-22-23-37(53-36)41(2,3)4)39(50)48-33-18-16-32(17-19-33)42(43,44)45/h10-23,26-27,35H,5-9,24-25H2,1-4H3,(H,48,50)(H,49,51).
What are the key properties of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide?
5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide has a molecular weight of 742.91 g/mol, XLogP of 10.52, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 123530938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).