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

C42H47F3N4O3S — CID 135264538

IUPAC5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxy-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(O)Nc4ccc(C(F)(F)F)cc4)cc3)nc2)cc1
InChIInChI=1S/C42H47F3N4O3S/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/h10-23,26-27,35,39,48,50H,5-9,24-25H2,1-4H3,(H,49,51)/t35-,39?/m0/s1
InChIKeyJTYDJZCFBPVDKJ-DIHCPYQKSA-N
MW744.92 g/mol
LogP10.31
Rot. Bonds16

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

5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxy-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide (PubChem CID 135264538) has the molecular formula C42H47F3N4O3S and a molecular weight of 744.92 g/mol. Its IUPAC name is 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxy-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxy-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide
PubChem CID135264538
Molecular FormulaC42H47F3N4O3S
Molecular Weight744.92 g/mol
Exact Mass744.33
IUPAC Name5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxy-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(O)Nc4ccc(C(F)(F)F)cc4)cc3)nc2)cc1
InChIInChI=1S/C42H47F3N4O3S/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/h10-23,26-27,35,39,48,50H,5-9,24-25H2,1-4H3,(H,49,51)/t35-,39?/m0/s1
InChIKeyJTYDJZCFBPVDKJ-DIHCPYQKSA-N
XLogP10.31
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 510.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxy-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxy-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide (CID 135264538) is 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxy-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxy-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxy-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](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-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxy-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide?
The InChIKey is JTYDJZCFBPVDKJ-DIHCPYQKSA-N. The full InChI is InChI=1S/C42H47F3N4O3S/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/h10-23,26-27,35,39,48,50H,5-9,24-25H2,1-4H3,(H,49,51)/t35-,39?/m0/s1.
What are the key properties of 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxy-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide?
5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxy-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide has a molecular weight of 744.92 g/mol, XLogP of 10.31, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-hydroxy-1-[4-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135264538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).