1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide

C25H29F3N4O4 — CID 155438734

IUPAC1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide
SMILESNC(=O)C1C=CC=C(C(F)(F)F)N1c1cc2oc(C3CCC(CO)CC3)nc2cc1N1CCOCC1
InChIInChI=1S/C25H29F3N4O4/c26-25(27,28)22-3-1-2-18(23(29)34)32(22)20-13-21-17(12-19(20)31-8-10-35-11-9-31)30-24(36-21)16-6-4-15(14-33)5-7-16/h1-3,12-13,15-16,18,33H,4-11,14H2,(H2,29,34)
InChIKeyHVWODOWLHMRKBH-UHFFFAOYSA-N
MW506.53 g/mol
LogP3.61
Rot. Bonds5

About 1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide

1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide (PubChem CID 155438734) has the molecular formula C25H29F3N4O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide
PubChem CID155438734
Molecular FormulaC25H29F3N4O4
Molecular Weight506.53 g/mol
Exact Mass506.21
IUPAC Name1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide
SMILESNC(=O)C1C=CC=C(C(F)(F)F)N1c1cc2oc(C3CCC(CO)CC3)nc2cc1N1CCOCC1
InChIInChI=1S/C25H29F3N4O4/c26-25(27,28)22-3-1-2-18(23(29)34)32(22)20-13-21-17(12-19(20)31-8-10-35-11-9-31)30-24(36-21)16-6-4-15(14-33)5-7-16/h1-3,12-13,15-16,18,33H,4-11,14H2,(H2,29,34)
InChIKeyHVWODOWLHMRKBH-UHFFFAOYSA-N
XLogP3.61
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide?
The IUPAC name of 1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide (CID 155438734) is 1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide.
What is the SMILES notation for 1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide?
The canonical SMILES for 1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide is NC(=O)C1C=CC=C(C(F)(F)F)N1c1cc2oc(C3CCC(CO)CC3)nc2cc1N1CCOCC1.
What is the InChIKey of 1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide?
The InChIKey is HVWODOWLHMRKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4/c26-25(27,28)22-3-1-2-18(23(29)34)32(22)20-13-21-17(12-19(20)31-8-10-35-11-9-31)30-24(36-21)16-6-4-15(14-33)5-7-16/h1-3,12-13,15-16,18,33H,4-11,14H2,(H2,29,34).
What are the key properties of 1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide?
1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(hydroxymethyl)cyclohexyl]-5-morpholin-4-yl-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxamide is sourced from PubChem (CID 155438734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).