1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride

C12H15ClF3N3O2 — CID 154903222

IUPAC1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride
SMILESCl.O=C(NCC1(O)CCNC1)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C12H14F3N3O2.ClH/c13-7-3-9(15)10(4-8(7)14)18-11(19)17-6-12(20)1-2-16-5-12;/h3-4,16,20H,1-2,5-6H2,(H2,17,18,19);1H
InChIKeyINCYUZKJDNTJGY-UHFFFAOYSA-N
MW325.72 g/mol
LogP1.37
Rot. Bonds3

About 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride

1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride (PubChem CID 154903222) has the molecular formula C12H15ClF3N3O2 and a molecular weight of 325.72 g/mol. Its IUPAC name is 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride
PubChem CID154903222
Molecular FormulaC12H15ClF3N3O2
Molecular Weight325.72 g/mol
Exact Mass325.08
IUPAC Name1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride
SMILESCl.O=C(NCC1(O)CCNC1)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C12H14F3N3O2.ClH/c13-7-3-9(15)10(4-8(7)14)18-11(19)17-6-12(20)1-2-16-5-12;/h3-4,16,20H,1-2,5-6H2,(H2,17,18,19);1H
InChIKeyINCYUZKJDNTJGY-UHFFFAOYSA-N
XLogP1.37
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.72
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]-3-naphthalen-1-ylurea
CID 124523480
1-(2,5-dichlorophenyl)-3-[(3-hydroxyazetidin-3-yl)methyl]urea
CID 114189607
1-(3-chlorophenyl)-3-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]urea
CID 125169589
2,3,4,5,6-pentafluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 114760608
1-(2,4-difluorophenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 61238526
1-(5-chloro-2-fluorophenyl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936278
4,4-difluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide
CID 114760533
1-(3-chloro-4-methoxyphenyl)-3-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]urea
CID 125169385
1-(3-butoxyphenyl)-3-[(3-hydroxypyrrolidin-3-yl)methyl]urea
CID 118785673
2-chloro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-5-(trifluoromethyl)benzamide;hydrochloride
CID 154901624
3-[(3-hydroxypyrrolidin-3-yl)methyl]-1,1-dimethylurea
CID 114760994
N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-methyl-3-phenylbutanamide;hydrochloride
CID 154903606

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride?
The IUPAC name of 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride (CID 154903222) is 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride.
What is the SMILES notation for 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride?
The canonical SMILES for 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride is Cl.O=C(NCC1(O)CCNC1)Nc1cc(F)c(F)cc1F.
What is the InChIKey of 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride?
The InChIKey is INCYUZKJDNTJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2.ClH/c13-7-3-9(15)10(4-8(7)14)18-11(19)17-6-12(20)1-2-16-5-12;/h3-4,16,20H,1-2,5-6H2,(H2,17,18,19);1H.
What are the key properties of 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride?
1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride has a molecular weight of 325.72 g/mol, XLogP of 1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride is sourced from PubChem (CID 154903222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).