(5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C34H46F5N5O5S — CID 171593821

IUPAC(5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC1CCC(F)(F)CC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C34H46F5N5O5S/c1-20(49-15-21-4-8-33(35,36)9-5-21)26(30(48)42-10-6-22(7-11-42)34(37,38)39)41-27(45)24-14-43(29(47)25-13-40-19-50-25)16-32(24)17-44(18-32)28(46)23-12-31(23,2)3/h13,19-24,26H,4-12,14-18H2,1-3H3,(H,41,45)/t20-,23-,24+,26+/m1/s1
InChIKeyFRRHXSPWLJXBQU-ALYVEICOSA-N
MW731.83 g/mol
LogP4.61
Rot. Bonds9

About (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171593821) has the molecular formula C34H46F5N5O5S and a molecular weight of 731.83 g/mol. Its IUPAC name is (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID171593821
Molecular FormulaC34H46F5N5O5S
Molecular Weight731.83 g/mol
Exact Mass731.31
IUPAC Name(5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC1CCC(F)(F)CC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C34H46F5N5O5S/c1-20(49-15-21-4-8-33(35,36)9-5-21)26(30(48)42-10-6-22(7-11-42)34(37,38)39)41-27(45)24-14-43(29(47)25-13-40-19-50-25)16-32(24)17-44(18-32)28(46)23-12-31(23,2)3/h13,19-24,26H,4-12,14-18H2,1-3H3,(H,41,45)/t20-,23-,24+,26+/m1/s1
InChIKeyFRRHXSPWLJXBQU-ALYVEICOSA-N
XLogP4.61
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.83
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-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-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171593821) is (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is C[C@@H](OCC1CCC(F)(F)CC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is FRRHXSPWLJXBQU-ALYVEICOSA-N. The full InChI is InChI=1S/C34H46F5N5O5S/c1-20(49-15-21-4-8-33(35,36)9-5-21)26(30(48)42-10-6-22(7-11-42)34(37,38)39)41-27(45)24-14-43(29(47)25-13-40-19-50-25)16-32(24)17-44(18-32)28(46)23-12-31(23,2)3/h13,19-24,26H,4-12,14-18H2,1-3H3,(H,41,45)/t20-,23-,24+,26+/m1/s1.
What are the key properties of (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 731.83 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 171593821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).