1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C16H29F3N4O2 — CID 52515277

IUPAC1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESC[C@@H]1CN(CCCNC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)C[C@H](C)O1
InChIInChI=1S/C16H29F3N4O2/c1-12-8-22(9-13(2)25-12)6-3-5-20-15(24)21-14-4-7-23(10-14)11-16(17,18)19/h12-14H,3-11H2,1-2H3,(H2,20,21,24)/t12-,13+,14-/m1/s1
InChIKeyRBCIXUXRPLNELJ-HZSPNIEDSA-N
MW366.43 g/mol
LogP1.42
Rot. Bonds6

About 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 52515277) has the molecular formula C16H29F3N4O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID52515277
Molecular FormulaC16H29F3N4O2
Molecular Weight366.43 g/mol
Exact Mass366.22
IUPAC Name1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESC[C@@H]1CN(CCCNC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)C[C@H](C)O1
InChIInChI=1S/C16H29F3N4O2/c1-12-8-22(9-13(2)25-12)6-3-5-20-15(24)21-14-4-7-23(10-14)11-16(17,18)19/h12-14H,3-11H2,1-2H3,(H2,20,21,24)/t12-,13+,14-/m1/s1
InChIKeyRBCIXUXRPLNELJ-HZSPNIEDSA-N
XLogP1.42
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 52515277) is 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is C[C@@H]1CN(CCCNC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)C[C@H](C)O1.
What is the InChIKey of 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is RBCIXUXRPLNELJ-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H29F3N4O2/c1-12-8-22(9-13(2)25-12)6-3-5-20-15(24)21-14-4-7-23(10-14)11-16(17,18)19/h12-14H,3-11H2,1-2H3,(H2,20,21,24)/t12-,13+,14-/m1/s1.
What are the key properties of 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 366.43 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 52515277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).