N-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide

C22H22F3N3O4S — CID 44629258

IUPACN-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide
SMILESO=C(NCC1CC1)c1ncccc1C1=CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F3N3O4S/c23-22(24,25)32-17-5-7-18(8-6-17)33(30,31)28-12-9-16(10-13-28)19-2-1-11-26-20(19)21(29)27-14-15-3-4-15/h1-2,5-9,11,15H,3-4,10,12-14H2,(H,27,29)
InChIKeyOSEAONUBAFFMAI-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.60
Rot. Bonds7

About N-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide

N-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide (PubChem CID 44629258) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide
PubChem CID44629258
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC NameN-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide
SMILESO=C(NCC1CC1)c1ncccc1C1=CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F3N3O4S/c23-22(24,25)32-17-5-7-18(8-6-17)33(30,31)28-12-9-16(10-13-28)19-2-1-11-26-20(19)21(29)27-14-15-3-4-15/h1-2,5-9,11,15H,3-4,10,12-14H2,(H,27,29)
InChIKeyOSEAONUBAFFMAI-UHFFFAOYSA-N
XLogP3.60
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide (CID 44629258) is N-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide is O=C(NCC1CC1)c1ncccc1C1=CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide?
The InChIKey is OSEAONUBAFFMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c23-22(24,25)32-17-5-7-18(8-6-17)33(30,31)28-12-9-16(10-13-28)19-2-1-11-26-20(19)21(29)27-14-15-3-4-15/h1-2,5-9,11,15H,3-4,10,12-14H2,(H,27,29).
What are the key properties of N-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide?
N-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 44629258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).