1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C25H29F3N4O3 — CID 154971437

IUPAC1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESC[C@@H]1CN(c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)cc2)C[C@H](C)O1
InChIInChI=1S/C25H29F3N4O3/c1-16-14-31(15-17(2)35-16)20-9-11-21(12-10-20)32-13-3-4-22(23(32)33)30-24(34)29-19-7-5-18(6-8-19)25(26,27)28/h5-12,16-17,22H,3-4,13-15H2,1-2H3,(H2,29,30,34)/t16-,17+,22-/m1/s1
InChIKeyNHOCYCOOLRFZHT-HYFFOGBASA-N
MW490.53 g/mol
LogP4.64
Rot. Bonds4

About 1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 154971437) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID154971437
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESC[C@@H]1CN(c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)cc2)C[C@H](C)O1
InChIInChI=1S/C25H29F3N4O3/c1-16-14-31(15-17(2)35-16)20-9-11-21(12-10-20)32-13-3-4-22(23(32)33)30-24(34)29-19-7-5-18(6-8-19)25(26,27)28/h5-12,16-17,22H,3-4,13-15H2,1-2H3,(H2,29,30,34)/t16-,17+,22-/m1/s1
InChIKeyNHOCYCOOLRFZHT-HYFFOGBASA-N
XLogP4.64
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 154971437) is 1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is C[C@@H]1CN(c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)cc2)C[C@H](C)O1.
What is the InChIKey of 1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is NHOCYCOOLRFZHT-HYFFOGBASA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-16-14-31(15-17(2)35-16)20-9-11-21(12-10-20)32-13-3-4-22(23(32)33)30-24(34)29-19-7-5-18(6-8-19)25(26,27)28/h5-12,16-17,22H,3-4,13-15H2,1-2H3,(H2,29,30,34)/t16-,17+,22-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 490.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 154971437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).