N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide

C25H22F3N3O4 — CID 71693460

IUPACN-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22F3N3O4/c26-25(27,28)19-5-1-18(2-6-19)24(34)30-20-7-3-17(4-8-20)23-21(14-32)31(22(33)15-35-23)13-16-9-11-29-12-10-16/h1-12,21,23,32H,13-15H2,(H,30,34)/t21-,23-/m1/s1
InChIKeyKBCPTLPWIQHMQR-FYYLOGMGSA-N
MW485.46 g/mol
LogP3.81
Rot. Bonds6

About N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide

N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 71693460) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID71693460
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC NameN-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22F3N3O4/c26-25(27,28)19-5-1-18(2-6-19)24(34)30-20-7-3-17(4-8-20)23-21(14-32)31(22(33)15-35-23)13-16-9-11-29-12-10-16/h1-12,21,23,32H,13-15H2,(H,30,34)/t21-,23-/m1/s1
InChIKeyKBCPTLPWIQHMQR-FYYLOGMGSA-N
XLogP3.81
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 53251568
N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
CID 66705980
2-methyl-N-(4-morpholin-2-ylphenyl)pyridine-4-carboxamide
CID 67239106
N-(4-morpholin-2-ylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 67239273
N-[4-[(2S)-morpholin-2-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 67239559
N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 67240142
N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 71086682
N-[3-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 71086974
US9840501, Example 53
CID 118484370
US9840501, Example 33
CID 118485041
US9790230, Example 25
CID 118700398
US9790230, Example 26
CID 129115603

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 71693460) is N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is KBCPTLPWIQHMQR-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c26-25(27,28)19-5-1-18(2-6-19)24(34)30-20-7-3-17(4-8-20)23-21(14-32)31(22(33)15-35-23)13-16-9-11-29-12-10-16/h1-12,21,23,32H,13-15H2,(H,30,34)/t21-,23-/m1/s1.
What are the key properties of N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 485.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 71693460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).