(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

C44H44F6N6O8S4 — CID 159181775

IUPAC(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3nc(C)cs3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1.CO[C@H]1CC(S(=O)(=O)c2ccc(-c3nc(C)cs3)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/2C22H22F3N3O4S2/c2*1-12-10-33-20(27-12)13-3-4-18(16(7-13)22(23,24)25)34(30,31)14-8-15(17(9-14)32-2)19(29)28-21(11-26)5-6-21/h2*3-4,7,10,14-15,17H,5-6,8-9H2,1-2H3,(H,28,29)/t14?,15-,17-;14-,15-,17-/m01/s1
InChIKeyKMZIAUUKOZTXSW-XCFNKNSTSA-N
MW1027.13 g/mol
LogP7.75
Rot. Bonds12

About (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (PubChem CID 159181775) has the molecular formula C44H44F6N6O8S4 and a molecular weight of 1027.13 g/mol. Its IUPAC name is (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
PubChem CID159181775
Molecular FormulaC44H44F6N6O8S4
Molecular Weight1027.13 g/mol
Exact Mass1026.20
IUPAC Name(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3nc(C)cs3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1.CO[C@H]1CC(S(=O)(=O)c2ccc(-c3nc(C)cs3)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/2C22H22F3N3O4S2/c2*1-12-10-33-20(27-12)13-3-4-18(16(7-13)22(23,24)25)34(30,31)14-8-15(17(9-14)32-2)19(29)28-21(11-26)5-6-21/h2*3-4,7,10,14-15,17H,5-6,8-9H2,1-2H3,(H,28,29)/t14?,15-,17-;14-,15-,17-/m01/s1
InChIKeyKMZIAUUKOZTXSW-XCFNKNSTSA-N
XLogP7.75
TPSA218.30 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.13
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (CID 159181775) is (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is CO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3nc(C)cs3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1.CO[C@H]1CC(S(=O)(=O)c2ccc(-c3nc(C)cs3)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The InChIKey is KMZIAUUKOZTXSW-XCFNKNSTSA-N. The full InChI is InChI=1S/2C22H22F3N3O4S2/c2*1-12-10-33-20(27-12)13-3-4-18(16(7-13)22(23,24)25)34(30,31)14-8-15(17(9-14)32-2)19(29)28-21(11-26)5-6-21/h2*3-4,7,10,14-15,17H,5-6,8-9H2,1-2H3,(H,28,29)/t14?,15-,17-;14-,15-,17-/m01/s1.
What are the key properties of (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide has a molecular weight of 1027.13 g/mol, XLogP of 7.75, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 159181775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).