(1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide

C26H27F3N4O3S — CID 165437007

IUPAC(1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cncc(C(F)(F)F)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)NC[C@@H]2CCCNC2)cc1
InChIInChI=1S/C26H27F3N4O3S/c27-26(28,29)24-15-31-14-18-3-6-19(10-22(18)24)33-25(34)23-11-21(23)17-4-7-20(8-5-17)37(35,36)32-13-16-2-1-9-30-12-16/h3-8,10,14-16,21,23,30,32H,1-2,9,11-13H2,(H,33,34)/t16-,21?,23-/m1/s1
InChIKeyWWFOLVBRNURGPW-ONVWQOPBSA-N
MW532.59 g/mol
LogP4.27
Rot. Bonds7

About (1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide

(1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide (PubChem CID 165437007) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is (1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
PubChem CID165437007
Molecular FormulaC26H27F3N4O3S
Molecular Weight532.59 g/mol
Exact Mass532.18
IUPAC Name(1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cncc(C(F)(F)F)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)NC[C@@H]2CCCNC2)cc1
InChIInChI=1S/C26H27F3N4O3S/c27-26(28,29)24-15-31-14-18-3-6-19(10-22(18)24)33-25(34)23-11-21(23)17-4-7-20(8-5-17)37(35,36)32-13-16-2-1-9-30-12-16/h3-8,10,14-16,21,23,30,32H,1-2,9,11-13H2,(H,33,34)/t16-,21?,23-/m1/s1
InChIKeyWWFOLVBRNURGPW-ONVWQOPBSA-N
XLogP4.27
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide
CID 29371674
(1R)-N-(4-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 142446822
(1R)-N-(4-chloroisoquinolin-6-yl)-2-[4-[(5-fluoro-2-pyridinyl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 146477965
(1R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
CID 146477976
(1R)-2-[4-[(5-fluoropyrimidin-2-yl)sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide
CID 146478001
(1R)-2-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
CID 146478003
(1R)-N-(4-cyanoisoquinolin-6-yl)-2-[4-[(5-fluoropyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 148292526
(1R)-2-[4-[(5-fluoro-2-pyridinyl)sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide
CID 165437009
N-(3,4-dimethylphenyl)-1-(pyridin-3-ylsulfonyl)piperidine-3-carboxamide
CID 12098909
3-amino-N-isoquinolin-6-yl-2-[3-(trifluoromethyl)phenyl]propanamide
CID 127028821
3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide
CID 127028822
N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide
CID 155521676

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
The IUPAC name of (1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide (CID 165437007) is (1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide is O=C(Nc1ccc2cncc(C(F)(F)F)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)NC[C@@H]2CCCNC2)cc1.
What is the InChIKey of (1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
The InChIKey is WWFOLVBRNURGPW-ONVWQOPBSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c27-26(28,29)24-15-31-14-18-3-6-19(10-22(18)24)33-25(34)23-11-21(23)17-4-7-20(8-5-17)37(35,36)32-13-16-2-1-9-30-12-16/h3-8,10,14-16,21,23,30,32H,1-2,9,11-13H2,(H,33,34)/t16-,21?,23-/m1/s1.
What are the key properties of (1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
(1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-[[(3R)-piperidin-3-yl]methylsulfamoyl]phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 165437007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).