1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea

C21H33FN4O — CID 52537970

IUPAC1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
SMILESCC(C)CN1CCC(NC(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C21H33FN4O/c1-16(2)14-25-10-8-19(9-11-25)24-21(27)23-13-17-7-12-26(15-17)20-5-3-18(22)4-6-20/h3-6,16-17,19H,7-15H2,1-2H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyXGXDZXLOWYSSPL-KRWDZBQOSA-N
MW376.52 g/mol
LogP3.07
Rot. Bonds6

About 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea

1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea (PubChem CID 52537970) has the molecular formula C21H33FN4O and a molecular weight of 376.52 g/mol. Its IUPAC name is 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
PubChem CID52537970
Molecular FormulaC21H33FN4O
Molecular Weight376.52 g/mol
Exact Mass376.26
IUPAC Name1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
SMILESCC(C)CN1CCC(NC(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C21H33FN4O/c1-16(2)14-25-10-8-19(9-11-25)24-21(27)23-13-17-7-12-26(15-17)20-5-3-18(22)4-6-20/h3-6,16-17,19H,7-15H2,1-2H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyXGXDZXLOWYSSPL-KRWDZBQOSA-N
XLogP3.07
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-ethylpiperidin-4-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51093269
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 95144958
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95141495
3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86962805
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 98786570
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703
1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51126571
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea
CID 52533150
1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]urea
CID 124742813
1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 51127812
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-methylbutan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea?
The IUPAC name of 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea (CID 52537970) is 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea is CC(C)CN1CCC(NC(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea?
The InChIKey is XGXDZXLOWYSSPL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H33FN4O/c1-16(2)14-25-10-8-19(9-11-25)24-21(27)23-13-17-7-12-26(15-17)20-5-3-18(22)4-6-20/h3-6,16-17,19H,7-15H2,1-2H3,(H2,23,24,27)/t17-/m0/s1.
What are the key properties of 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea?
1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea has a molecular weight of 376.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea is sourced from PubChem (CID 52537970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).