1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C14H21F3N4O2 — CID 94119370

IUPAC1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1cc(CN(C)C(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)no1
InChIInChI=1S/C14H21F3N4O2/c1-10-5-12(19-23-10)8-20(2)13(22)18-6-11-3-4-21(7-11)9-14(15,16)17/h5,11H,3-4,6-9H2,1-2H3,(H,18,22)/t11-/m0/s1
InChIKeyIKDGIFQTEBQSIM-NSHDSACASA-N
MW334.34 g/mol
LogP2.01
Rot. Bonds5

About 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 94119370) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID94119370
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Name1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1cc(CN(C)C(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)no1
InChIInChI=1S/C14H21F3N4O2/c1-10-5-12(19-23-10)8-20(2)13(22)18-6-11-3-4-21(7-11)9-14(15,16)17/h5,11H,3-4,6-9H2,1-2H3,(H,18,22)/t11-/m0/s1
InChIKeyIKDGIFQTEBQSIM-NSHDSACASA-N
XLogP2.01
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 94119370) is 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is Cc1cc(CN(C)C(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)no1.
What is the InChIKey of 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is IKDGIFQTEBQSIM-NSHDSACASA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-10-5-12(19-23-10)8-20(2)13(22)18-6-11-3-4-21(7-11)9-14(15,16)17/h5,11H,3-4,6-9H2,1-2H3,(H,18,22)/t11-/m0/s1.
What are the key properties of 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 334.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 94119370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).