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

C28H37FN4O — CID 143665556

IUPAC(3E)-1-(3-fluorophenyl)-1-[1-[[3-(2-methylpropyl)phenyl]methyl]piperidin-4-yl]-3-(pyrrolidin-1-ylmethylidene)urea
SMILESCC(C)Cc1cccc(CN2CCC(N(C(=O)/N=C/N3CCCC3)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C28H37FN4O/c1-22(2)17-23-7-5-8-24(18-23)20-31-15-11-26(12-16-31)33(27-10-6-9-25(29)19-27)28(34)30-21-32-13-3-4-14-32/h5-10,18-19,21-22,26H,3-4,11-17,20H2,1-2H3/b30-21+
InChIKeyINCYTKHGNANBMV-MWAVMZGNSA-N
MW464.63 g/mol
LogP5.74
Rot. Bonds7

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

(3E)-1-(3-fluorophenyl)-1-[1-[[3-(2-methylpropyl)phenyl]methyl]piperidin-4-yl]-3-(pyrrolidin-1-ylmethylidene)urea (PubChem CID 143665556) has the molecular formula C28H37FN4O and a molecular weight of 464.63 g/mol. Its IUPAC name is (3E)-1-(3-fluorophenyl)-1-[1-[[3-(2-methylpropyl)phenyl]methyl]piperidin-4-yl]-3-(pyrrolidin-1-ylmethylidene)urea.

Molecular Properties

Compound Name(3E)-1-(3-fluorophenyl)-1-[1-[[3-(2-methylpropyl)phenyl]methyl]piperidin-4-yl]-3-(pyrrolidin-1-ylmethylidene)urea
PubChem CID143665556
Molecular FormulaC28H37FN4O
Molecular Weight464.63 g/mol
Exact Mass464.30
IUPAC Name(3E)-1-(3-fluorophenyl)-1-[1-[[3-(2-methylpropyl)phenyl]methyl]piperidin-4-yl]-3-(pyrrolidin-1-ylmethylidene)urea
SMILESCC(C)Cc1cccc(CN2CCC(N(C(=O)/N=C/N3CCCC3)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C28H37FN4O/c1-22(2)17-23-7-5-8-24(18-23)20-31-15-11-26(12-16-31)33(27-10-6-9-25(29)19-27)28(34)30-21-32-13-3-4-14-32/h5-10,18-19,21-22,26H,3-4,11-17,20H2,1-2H3/b30-21+
InChIKeyINCYTKHGNANBMV-MWAVMZGNSA-N
XLogP5.74
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 46047957
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CID 171335916
N-(3-fluorophenyl)-4-propan-2-yl-N-[1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]imidazole-1-carboxamide
CID 143722345
N-(1-benzylpiperidin-4-yl)-N-(3-methoxyphenyl)-3-methylbutanamide
CID 46047800
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 42853344
N-(4-fluorophenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-methylpropanamide
CID 42853264
N-(3-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide
CID 165361570
N-(4-methoxyphenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-methylbutanamide
CID 42853287
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
N-(1-benzylpiperidin-4-yl)-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
CID 11797621
1-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 63854996
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3-fluorophenyl)-1-[1-[[3-(2-methylpropyl)phenyl]methyl]piperidin-4-yl]-3-(pyrrolidin-1-ylmethylidene)urea?
The IUPAC name of (3E)-1-(3-fluorophenyl)-1-[1-[[3-(2-methylpropyl)phenyl]methyl]piperidin-4-yl]-3-(pyrrolidin-1-ylmethylidene)urea (CID 143665556) is (3E)-1-(3-fluorophenyl)-1-[1-[[3-(2-methylpropyl)phenyl]methyl]piperidin-4-yl]-3-(pyrrolidin-1-ylmethylidene)urea.
What is the SMILES notation for (3E)-1-(3-fluorophenyl)-1-[1-[[3-(2-methylpropyl)phenyl]methyl]piperidin-4-yl]-3-(pyrrolidin-1-ylmethylidene)urea?
The canonical SMILES for (3E)-1-(3-fluorophenyl)-1-[1-[[3-(2-methylpropyl)phenyl]methyl]piperidin-4-yl]-3-(pyrrolidin-1-ylmethylidene)urea is CC(C)Cc1cccc(CN2CCC(N(C(=O)/N=C/N3CCCC3)c3cccc(F)c3)CC2)c1.
What is the InChIKey of (3E)-1-(3-fluorophenyl)-1-[1-[[3-(2-methylpropyl)phenyl]methyl]piperidin-4-yl]-3-(pyrrolidin-1-ylmethylidene)urea?
The InChIKey is INCYTKHGNANBMV-MWAVMZGNSA-N. The full InChI is InChI=1S/C28H37FN4O/c1-22(2)17-23-7-5-8-24(18-23)20-31-15-11-26(12-16-31)33(27-10-6-9-25(29)19-27)28(34)30-21-32-13-3-4-14-32/h5-10,18-19,21-22,26H,3-4,11-17,20H2,1-2H3/b30-21+.
What are the key properties of (3E)-1-(3-fluorophenyl)-1-[1-[[3-(2-methylpropyl)phenyl]methyl]piperidin-4-yl]-3-(pyrrolidin-1-ylmethylidene)urea?
(3E)-1-(3-fluorophenyl)-1-[1-[[3-(2-methylpropyl)phenyl]methyl]piperidin-4-yl]-3-(pyrrolidin-1-ylmethylidene)urea has a molecular weight of 464.63 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3-fluorophenyl)-1-[1-[[3-(2-methylpropyl)phenyl]methyl]piperidin-4-yl]-3-(pyrrolidin-1-ylmethylidene)urea is sourced from PubChem (CID 143665556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).