trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

C23H22F3N3O4S — CID 70192383

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCO[C@@H]1CC(S(=O)(=O)c2ccc(-c3ccccn3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H22F3N3O4S/c1-33-19-12-15(11-16(19)21(30)29-22(13-27)7-8-22)34(31,32)20-6-5-14(10-17(20)23(24,25)26)18-4-2-3-9-28-18/h2-6,9-10,15-16,19H,7-8,11-12H2,1H3,(H,29,30)/t15?,16-,19-/m1/s1
InChIKeyPBBITQYGOUVSKI-HFLHWUEFSA-N
MW493.51 g/mol
LogP3.51
Rot. Bonds6

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (PubChem CID 70192383) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
PubChem CID70192383
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCO[C@@H]1CC(S(=O)(=O)c2ccc(-c3ccccn3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H22F3N3O4S/c1-33-19-12-15(11-16(19)21(30)29-22(13-27)7-8-22)34(31,32)20-6-5-14(10-17(20)23(24,25)26)18-4-2-3-9-28-18/h2-6,9-10,15-16,19H,7-8,11-12H2,1H3,(H,29,30)/t15?,16-,19-/m1/s1
InChIKeyPBBITQYGOUVSKI-HFLHWUEFSA-N
XLogP3.51
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (CID 70192383) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is CO[C@@H]1CC(S(=O)(=O)c2ccc(-c3ccccn3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The InChIKey is PBBITQYGOUVSKI-HFLHWUEFSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-33-19-12-15(11-16(19)21(30)29-22(13-27)7-8-22)34(31,32)20-6-5-14(10-17(20)23(24,25)26)18-4-2-3-9-28-18/h2-6,9-10,15-16,19H,7-8,11-12H2,1H3,(H,29,30)/t15?,16-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 70192383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).