N-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

C48H55F3N8O7S — CID 142319075

IUPACN-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
SMILESCN[C@@H](C)C(O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCNC(=O)c3cccc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)c3)c2)cs1)C1CCCCC1
InChIInChI=1S/C48H55F3N8O7S/c1-30(52-2)44(61)58-42(31-9-4-3-5-10-31)47(63)59-21-8-15-40(59)46-57-39(28-67-46)43(60)33-12-7-14-37(26-33)65-24-23-64-22-20-53-45(62)34-13-6-11-32(25-34)38-27-41(55-29-54-38)56-35-16-18-36(19-17-35)66-48(49,50)51/h6-7,11-14,16-19,25-31,40,42,44,52,58,61H,3-5,8-10,15,20-24H2,1-2H3,(H,53,62)(H,54,55,56)/t30-,40-,42-,44?/m0/s1
InChIKeyOBJIPFGAGFEPTB-MGENXCHASA-N
MW945.08 g/mol
LogP7.43
Rot. Bonds21

About N-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

N-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (PubChem CID 142319075) has the molecular formula C48H55F3N8O7S and a molecular weight of 945.08 g/mol. Its IUPAC name is N-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
PubChem CID142319075
Molecular FormulaC48H55F3N8O7S
Molecular Weight945.08 g/mol
Exact Mass944.39
IUPAC NameN-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
SMILESCN[C@@H](C)C(O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCNC(=O)c3cccc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)c3)c2)cs1)C1CCCCC1
InChIInChI=1S/C48H55F3N8O7S/c1-30(52-2)44(61)58-42(31-9-4-3-5-10-31)47(63)59-21-8-15-40(59)46-57-39(28-67-46)43(60)33-12-7-14-37(26-33)65-24-23-64-22-20-53-45(62)34-13-6-11-32(25-34)38-27-41(55-29-54-38)56-35-16-18-36(19-17-35)66-48(49,50)51/h6-7,11-14,16-19,25-31,40,42,44,52,58,61H,3-5,8-10,15,20-24H2,1-2H3,(H,53,62)(H,54,55,56)/t30-,40-,42-,44?/m0/s1
InChIKeyOBJIPFGAGFEPTB-MGENXCHASA-N
XLogP7.43
TPSA189.16 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.08
LogP ≤ 57.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (CID 142319075) is N-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is CN[C@@H](C)C(O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCNC(=O)c3cccc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)c3)c2)cs1)C1CCCCC1.
What is the InChIKey of N-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The InChIKey is OBJIPFGAGFEPTB-MGENXCHASA-N. The full InChI is InChI=1S/C48H55F3N8O7S/c1-30(52-2)44(61)58-42(31-9-4-3-5-10-31)47(63)59-21-8-15-40(59)46-57-39(28-67-46)43(60)33-12-7-14-37(26-33)65-24-23-64-22-20-53-45(62)34-13-6-11-32(25-34)38-27-41(55-29-54-38)56-35-16-18-36(19-17-35)66-48(49,50)51/h6-7,11-14,16-19,25-31,40,42,44,52,58,61H,3-5,8-10,15,20-24H2,1-2H3,(H,53,62)(H,54,55,56)/t30-,40-,42-,44?/m0/s1.
What are the key properties of N-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
N-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 945.08 g/mol, XLogP of 7.43, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 142319075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).