benzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate

C51H51F4N7O5 — CID 170414805

IUPACbenzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate
SMILESO=C(NC1(C(=O)OC(c2ccccc2)c2ccccc2)[C@@H]2CC3C[C@H]1CC(F)(C3)C2)c1cnc(N2CC3(CCOCC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc32)nc1C(F)(F)F
InChIInChI=1S/C51H51F4N7O5/c52-49-27-32-24-35(28-49)50(36(25-32)29-49,45(64)67-42(33-8-3-1-4-9-33)34-10-5-2-6-11-34)60-44(63)39-30-58-47(59-43(39)51(53,54)55)62-31-48(16-22-65-23-17-48)40-26-38(12-13-41(40)62)66-37-14-20-61(21-15-37)46-56-18-7-19-57-46/h1-13,18-19,26,30,32,35-37,42H,14-17,20-25,27-29,31H2,(H,60,63)/t32?,35-,36+,49?,50?
InChIKeySWGXXLQUGSCSMB-PTGYLGQSSA-N
MW918.00 g/mol
LogP8.88
Rot. Bonds10

About benzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate

benzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate (PubChem CID 170414805) has the molecular formula C51H51F4N7O5 and a molecular weight of 918.00 g/mol. Its IUPAC name is benzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate
PubChem CID170414805
Molecular FormulaC51H51F4N7O5
Molecular Weight918.00 g/mol
Exact Mass917.39
IUPAC Namebenzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate
SMILESO=C(NC1(C(=O)OC(c2ccccc2)c2ccccc2)[C@@H]2CC3C[C@H]1CC(F)(C3)C2)c1cnc(N2CC3(CCOCC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc32)nc1C(F)(F)F
InChIInChI=1S/C51H51F4N7O5/c52-49-27-32-24-35(28-49)50(36(25-32)29-49,45(64)67-42(33-8-3-1-4-9-33)34-10-5-2-6-11-34)60-44(63)39-30-58-47(59-43(39)51(53,54)55)62-31-48(16-22-65-23-17-48)40-26-38(12-13-41(40)62)66-37-14-20-61(21-15-37)46-56-18-7-19-57-46/h1-13,18-19,26,30,32,35-37,42H,14-17,20-25,27-29,31H2,(H,60,63)/t32?,35-,36+,49?,50?
InChIKeySWGXXLQUGSCSMB-PTGYLGQSSA-N
XLogP8.88
TPSA131.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.00
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze benzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?
The IUPAC name of benzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate (CID 170414805) is benzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate.
What is the SMILES notation for benzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?
The canonical SMILES for benzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate is O=C(NC1(C(=O)OC(c2ccccc2)c2ccccc2)[C@@H]2CC3C[C@H]1CC(F)(C3)C2)c1cnc(N2CC3(CCOCC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc32)nc1C(F)(F)F.
What is the InChIKey of benzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?
The InChIKey is SWGXXLQUGSCSMB-PTGYLGQSSA-N. The full InChI is InChI=1S/C51H51F4N7O5/c52-49-27-32-24-35(28-49)50(36(25-32)29-49,45(64)67-42(33-8-3-1-4-9-33)34-10-5-2-6-11-34)60-44(63)39-30-58-47(59-43(39)51(53,54)55)62-31-48(16-22-65-23-17-48)40-26-38(12-13-41(40)62)66-37-14-20-61(21-15-37)46-56-18-7-19-57-46/h1-13,18-19,26,30,32,35-37,42H,14-17,20-25,27-29,31H2,(H,60,63)/t32?,35-,36+,49?,50?.
What are the key properties of benzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate?
benzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate has a molecular weight of 918.00 g/mol, XLogP of 8.88, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (1S,3R)-5-fluoro-2-[[2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylate is sourced from PubChem (CID 170414805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).