1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea

C11H20F3N3O2 — CID 175926153

IUPAC1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea
SMILESCCNC(=O)NC1CN(CCCO)CC1C(F)(F)F
InChIInChI=1S/C11H20F3N3O2/c1-2-15-10(19)16-9-7-17(4-3-5-18)6-8(9)11(12,13)14/h8-9,18H,2-7H2,1H3,(H2,15,16,19)
InChIKeyKERZQXSBTUTPOB-UHFFFAOYSA-N
MW283.29 g/mol
LogP0.55
Rot. Bonds5

About 1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea

1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea (PubChem CID 175926153) has the molecular formula C11H20F3N3O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea
PubChem CID175926153
Molecular FormulaC11H20F3N3O2
Molecular Weight283.29 g/mol
Exact Mass283.15
IUPAC Name1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea
SMILESCCNC(=O)NC1CN(CCCO)CC1C(F)(F)F
InChIInChI=1S/C11H20F3N3O2/c1-2-15-10(19)16-9-7-17(4-3-5-18)6-8(9)11(12,13)14/h8-9,18H,2-7H2,1H3,(H2,15,16,19)
InChIKeyKERZQXSBTUTPOB-UHFFFAOYSA-N
XLogP0.55
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Methoxypropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 60461618
1-(2-Hydroxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49117434
1-(1-Hydroxypropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49134507
1-(1-Hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49134901
1-(3-Methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 60605150
1-(3-methoxypropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 94744608
1-(3-methoxypropyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 94744610
1-(3-methoxypropyl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 95636520
1-(3-methoxypropyl)-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 95636521
1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 104858916
1-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 105609069
1-[2-[(2,2-Difluoro-3-hydroxypropyl)amino]ethyl]imidazolidin-2-one
CID 106176910

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea (CID 175926153) is 1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea is CCNC(=O)NC1CN(CCCO)CC1C(F)(F)F.
What is the InChIKey of 1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea?
The InChIKey is KERZQXSBTUTPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2/c1-2-15-10(19)16-9-7-17(4-3-5-18)6-8(9)11(12,13)14/h8-9,18H,2-7H2,1H3,(H2,15,16,19).
What are the key properties of 1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea?
1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea has a molecular weight of 283.29 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 175926153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).