N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide

C28H22F4N4O2S — CID 67081607

IUPACN-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4cccnc34)C[C@@H]3C[C@@H]32)c(-c2cc(F)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C28H22F4N4O2S/c1-14-35-24(25(39-14)17-8-18(28(30,31)32)12-19(29)9-17)27(38)36-20(10-16-11-22(16)36)13-34-26(37)21-6-2-4-15-5-3-7-33-23(15)21/h2-9,12,16,20,22H,10-11,13H2,1H3,(H,34,37)/t16-,20+,22+/m1/s1
InChIKeyUXUVNBXEDVOTCU-BUVFEPMLSA-N
MW554.57 g/mol
LogP5.86
Rot. Bonds5

About N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide

N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide (PubChem CID 67081607) has the molecular formula C28H22F4N4O2S and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
PubChem CID67081607
Molecular FormulaC28H22F4N4O2S
Molecular Weight554.57 g/mol
Exact Mass554.14
IUPAC NameN-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4cccnc34)C[C@@H]3C[C@@H]32)c(-c2cc(F)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C28H22F4N4O2S/c1-14-35-24(25(39-14)17-8-18(28(30,31)32)12-19(29)9-17)27(38)36-20(10-16-11-22(16)36)13-34-26(37)21-6-2-4-15-5-3-7-33-23(15)21/h2-9,12,16,20,22H,10-11,13H2,1H3,(H,34,37)/t16-,20+,22+/m1/s1
InChIKeyUXUVNBXEDVOTCU-BUVFEPMLSA-N
XLogP5.86
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide (CID 67081607) is N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide is Cc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4cccnc34)C[C@@H]3C[C@@H]32)c(-c2cc(F)cc(C(F)(F)F)c2)s1.
What is the InChIKey of N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide?
The InChIKey is UXUVNBXEDVOTCU-BUVFEPMLSA-N. The full InChI is InChI=1S/C28H22F4N4O2S/c1-14-35-24(25(39-14)17-8-18(28(30,31)32)12-19(29)9-17)27(38)36-20(10-16-11-22(16)36)13-34-26(37)21-6-2-4-15-5-3-7-33-23(15)21/h2-9,12,16,20,22H,10-11,13H2,1H3,(H,34,37)/t16-,20+,22+/m1/s1.
What are the key properties of N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide?
N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3S,5S)-2-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 67081607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).