3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

C42H51F6N7O6S — CID 170758576

IUPAC3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCC(CC(=O)N1CCC(c2nccs2)CC1)OCC1CCOCC1.NC(=O)C1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C24H23F6N5O3.C18H28N2O3S/c25-23(26,27)16-3-1-14(2-4-16)8-35-9-15(7-32-35)19(37)33-10-17(18(31)36)21(11-33)12-34(13-21)20(38)22(5-6-22)24(28,29)30;1-14(23-13-15-4-9-22-10-5-15)12-17(21)20-7-2-16(3-8-20)18-19-6-11-24-18/h1-4,7,9,17H,5-6,8,10-13H2,(H2,31,36);6,11,14-16H,2-5,7-10,12-13H2,1H3
InChIKeyCPSDAULHNMSMJF-UHFFFAOYSA-N
MW895.97 g/mol
LogP5.75
Rot. Bonds11

About 3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 170758576) has the molecular formula C42H51F6N7O6S and a molecular weight of 895.97 g/mol. Its IUPAC name is 3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID170758576
Molecular FormulaC42H51F6N7O6S
Molecular Weight895.97 g/mol
Exact Mass895.35
IUPAC Name3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCC(CC(=O)N1CCC(c2nccs2)CC1)OCC1CCOCC1.NC(=O)C1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C24H23F6N5O3.C18H28N2O3S/c25-23(26,27)16-3-1-14(2-4-16)8-35-9-15(7-32-35)19(37)33-10-17(18(31)36)21(11-33)12-34(13-21)20(38)22(5-6-22)24(28,29)30;1-14(23-13-15-4-9-22-10-5-15)12-17(21)20-7-2-16(3-8-20)18-19-6-11-24-18/h1-4,7,9,17H,5-6,8,10-13H2,(H2,31,36);6,11,14-16H,2-5,7-10,12-13H2,1H3
InChIKeyCPSDAULHNMSMJF-UHFFFAOYSA-N
XLogP5.75
TPSA153.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.97
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;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 3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 170758576) is 3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;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 3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;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 3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is CC(CC(=O)N1CCC(c2nccs2)CC1)OCC1CCOCC1.NC(=O)C1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2.
What is the InChIKey of 3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is CPSDAULHNMSMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5O3.C18H28N2O3S/c25-23(26,27)16-3-1-14(2-4-16)8-35-9-15(7-32-35)19(37)33-10-17(18(31)36)21(11-33)12-34(13-21)20(38)22(5-6-22)24(28,29)30;1-14(23-13-15-4-9-22-10-5-15)12-17(21)20-7-2-16(3-8-20)18-19-6-11-24-18/h1-4,7,9,17H,5-6,8,10-13H2,(H2,31,36);6,11,14-16H,2-5,7-10,12-13H2,1H3.
What are the key properties of 3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;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 895.97 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;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 170758576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).