1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

C17H24FN3O2 — CID 111618670

IUPAC1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESO=C(NCC1CCN(c2ccc(F)cc2)C1)NCC1(CO)CC1
InChIInChI=1S/C17H24FN3O2/c18-14-1-3-15(4-2-14)21-8-5-13(10-21)9-19-16(23)20-11-17(12-22)6-7-17/h1-4,13,22H,5-12H2,(H2,19,20,23)
InChIKeyZBPBLMFBSBBMQF-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.72
Rot. Bonds6

About 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (PubChem CID 111618670) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
PubChem CID111618670
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESO=C(NCC1CCN(c2ccc(F)cc2)C1)NCC1(CO)CC1
InChIInChI=1S/C17H24FN3O2/c18-14-1-3-15(4-2-14)21-8-5-13(10-21)9-19-16(23)20-11-17(12-22)6-7-17/h1-4,13,22H,5-12H2,(H2,19,20,23)
InChIKeyZBPBLMFBSBBMQF-UHFFFAOYSA-N
XLogP1.72
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862649
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 51125795
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535068
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea
CID 52533150
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea
CID 95156016
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 98786570
4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N,N-dimethylbenzamide
CID 126809247
4-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-methylbenzamide
CID 129369399
3,3,3-trifluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 122132458
1-(1-ethylpiperidin-4-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51093269

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (CID 111618670) is 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is O=C(NCC1CCN(c2ccc(F)cc2)C1)NCC1(CO)CC1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The InChIKey is ZBPBLMFBSBBMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2/c18-14-1-3-15(4-2-14)21-8-5-13(10-21)9-19-16(23)20-11-17(12-22)6-7-17/h1-4,13,22H,5-12H2,(H2,19,20,23).
What are the key properties of 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea has a molecular weight of 321.40 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 111618670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).