(5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

C44H51F6N7O6S — CID 170759233

IUPAC(5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC12CCC(CC1)OC2)C(NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C44H51F6N7O6S/c1-27(62-25-40-10-6-32(7-11-40)63-26-40)34(38(60)54-15-8-29(9-16-54)36-51-14-17-64-36)53-35(58)33-21-55(22-41(33)23-56(24-41)39(61)42(12-13-42)44(48,49)50)37(59)30-18-52-57(20-30)19-28-2-4-31(5-3-28)43(45,46)47/h2-5,14,17-18,20,27,29,32-34H,6-13,15-16,19,21-26H2,1H3,(H,53,58)/t27-,32?,33+,34?,40?/m1/s1
InChIKeyBUZIXDOPBOCVLD-OJEWEAOESA-N
MW919.99 g/mol
LogP5.91
Rot. Bonds12

About (5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 170759233) has the molecular formula C44H51F6N7O6S and a molecular weight of 919.99 g/mol. Its IUPAC name is (5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID170759233
Molecular FormulaC44H51F6N7O6S
Molecular Weight919.99 g/mol
Exact Mass919.35
IUPAC Name(5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC12CCC(CC1)OC2)C(NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C44H51F6N7O6S/c1-27(62-25-40-10-6-32(7-11-40)63-26-40)34(38(60)54-15-8-29(9-16-54)36-51-14-17-64-36)53-35(58)33-21-55(22-41(33)23-56(24-41)39(61)42(12-13-42)44(48,49)50)37(59)30-18-52-57(20-30)19-28-2-4-31(5-3-28)43(45,46)47/h2-5,14,17-18,20,27,29,32-34H,6-13,15-16,19,21-26H2,1H3,(H,53,58)/t27-,32?,33+,34?,40?/m1/s1
InChIKeyBUZIXDOPBOCVLD-OJEWEAOESA-N
XLogP5.91
TPSA139.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.99
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 170759233) is (5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is C[C@@H](OCC12CCC(CC1)OC2)C(NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCC(c2nccs2)CC1.
What is the InChIKey of (5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is BUZIXDOPBOCVLD-OJEWEAOESA-N. The full InChI is InChI=1S/C44H51F6N7O6S/c1-27(62-25-40-10-6-32(7-11-40)63-26-40)34(38(60)54-15-8-29(9-16-54)36-51-14-17-64-36)53-35(58)33-21-55(22-41(33)23-56(24-41)39(61)42(12-13-42)44(48,49)50)37(59)30-18-52-57(20-30)19-28-2-4-31(5-3-28)43(45,46)47/h2-5,14,17-18,20,27,29,32-34H,6-13,15-16,19,21-26H2,1H3,(H,53,58)/t27-,32?,33+,34?,40?/m1/s1.
What are the key properties of (5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 919.99 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 170759233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).