1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea

C20H31FN4O — CID 124832010

IUPAC1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea
SMILESC[C@H]1CCCN(CCNC(=O)NC[C@H]2CCN(c3ccc(F)cc3)C2)C1
InChIInChI=1S/C20H31FN4O/c1-16-3-2-10-24(14-16)12-9-22-20(26)23-13-17-8-11-25(15-17)19-6-4-18(21)5-7-19/h4-7,16-17H,2-3,8-15H2,1H3,(H2,22,23,26)/t16-,17+/m0/s1
InChIKeyXBZZSIYNJFORQU-DLBZAZTESA-N
MW362.49 g/mol
LogP2.68
Rot. Bonds6

About 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea

1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea (PubChem CID 124832010) has the molecular formula C20H31FN4O and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea
PubChem CID124832010
Molecular FormulaC20H31FN4O
Molecular Weight362.49 g/mol
Exact Mass362.25
IUPAC Name1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea
SMILESC[C@H]1CCCN(CCNC(=O)NC[C@H]2CCN(c3ccc(F)cc3)C2)C1
InChIInChI=1S/C20H31FN4O/c1-16-3-2-10-24(14-16)12-9-22-20(26)23-13-17-8-11-25(15-17)19-6-4-18(21)5-7-19/h4-7,16-17H,2-3,8-15H2,1H3,(H2,22,23,26)/t16-,17+/m0/s1
InChIKeyXBZZSIYNJFORQU-DLBZAZTESA-N
XLogP2.68
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea
CID 51125802
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535068
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 51125795
1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea
CID 95156016
2-(4-fluorophenyl)-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]acetamide
CID 94115488
1-[(3-hydroxycyclohexyl)methyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]urea
CID 111504652
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea
CID 52533150
1-(1-ethylpiperidin-4-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51093269
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618670
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 60583700

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea?
The IUPAC name of 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea (CID 124832010) is 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea?
The canonical SMILES for 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea is C[C@H]1CCCN(CCNC(=O)NC[C@H]2CCN(c3ccc(F)cc3)C2)C1.
What is the InChIKey of 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea?
The InChIKey is XBZZSIYNJFORQU-DLBZAZTESA-N. The full InChI is InChI=1S/C20H31FN4O/c1-16-3-2-10-24(14-16)12-9-22-20(26)23-13-17-8-11-25(15-17)19-6-4-18(21)5-7-19/h4-7,16-17H,2-3,8-15H2,1H3,(H2,22,23,26)/t16-,17+/m0/s1.
What are the key properties of 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea?
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea has a molecular weight of 362.49 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea is sourced from PubChem (CID 124832010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).