4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide

C28H29F3N4O5S — CID 167916153

IUPAC4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide
SMILESNC(=O)c1cc(OC2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3NC3CC(Oc4ccccc4)C3)CC2)ccn1
InChIInChI=1S/C28H29F3N4O5S/c29-28(30,31)18-6-7-24(34-19-15-23(16-19)40-20-4-2-1-3-5-20)26(14-18)41(37,38)35-12-9-21(10-13-35)39-22-8-11-33-25(17-22)27(32)36/h1-8,11,14,17,19,21,23,34H,9-10,12-13,15-16H2,(H2,32,36)
InChIKeyBLEIXCQIDDDYME-UHFFFAOYSA-N
MW590.62 g/mol
LogP4.45
Rot. Bonds9

About 4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide

4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide (PubChem CID 167916153) has the molecular formula C28H29F3N4O5S and a molecular weight of 590.62 g/mol. Its IUPAC name is 4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound Name4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide
PubChem CID167916153
Molecular FormulaC28H29F3N4O5S
Molecular Weight590.62 g/mol
Exact Mass590.18
IUPAC Name4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide
SMILESNC(=O)c1cc(OC2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3NC3CC(Oc4ccccc4)C3)CC2)ccn1
InChIInChI=1S/C28H29F3N4O5S/c29-28(30,31)18-6-7-24(34-19-15-23(16-19)40-20-4-2-1-3-5-20)26(14-18)41(37,38)35-12-9-21(10-13-35)39-22-8-11-33-25(17-22)27(32)36/h1-8,11,14,17,19,21,23,34H,9-10,12-13,15-16H2,(H2,32,36)
InChIKeyBLEIXCQIDDDYME-UHFFFAOYSA-N
XLogP4.45
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.62
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide?
The IUPAC name of 4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide (CID 167916153) is 4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for 4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide?
The canonical SMILES for 4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide is NC(=O)c1cc(OC2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3NC3CC(Oc4ccccc4)C3)CC2)ccn1.
What is the InChIKey of 4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide?
The InChIKey is BLEIXCQIDDDYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O5S/c29-28(30,31)18-6-7-24(34-19-15-23(16-19)40-20-4-2-1-3-5-20)26(14-18)41(37,38)35-12-9-21(10-13-35)39-22-8-11-33-25(17-22)27(32)36/h1-8,11,14,17,19,21,23,34H,9-10,12-13,15-16H2,(H2,32,36).
What are the key properties of 4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide?
4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide has a molecular weight of 590.62 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 167916153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).