N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide

C33H34FN3O4 — CID 90829529

IUPACN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN(C(=O)c3ccco3)C3CCN(Cc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C33H34FN3O4/c1-40-30-14-8-24(9-15-30)21-35-32(38)27-10-4-26(5-11-27)23-37(33(39)31-3-2-20-41-31)29-16-18-36(19-17-29)22-25-6-12-28(34)13-7-25/h2-15,20,29H,16-19,21-23H2,1H3,(H,35,38)
InChIKeyWWCXYVTZRLCANF-UHFFFAOYSA-N
MW555.65 g/mol
LogP5.66
Rot. Bonds10

About N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide

N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide (PubChem CID 90829529) has the molecular formula C33H34FN3O4 and a molecular weight of 555.65 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide
PubChem CID90829529
Molecular FormulaC33H34FN3O4
Molecular Weight555.65 g/mol
Exact Mass555.25
IUPAC NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN(C(=O)c3ccco3)C3CCN(Cc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C33H34FN3O4/c1-40-30-14-8-24(9-15-30)21-35-32(38)27-10-4-26(5-11-27)23-37(33(39)31-3-2-20-41-31)29-16-18-36(19-17-29)22-25-6-12-28(34)13-7-25/h2-15,20,29H,16-19,21-23H2,1H3,(H,35,38)
InChIKeyWWCXYVTZRLCANF-UHFFFAOYSA-N
XLogP5.66
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]benzamide
CID 23108835
N-(3,4-dimethoxyphenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]furan-2-carboxamide
CID 42853300
N-benzyl-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43918767
N-(1-benzylpiperidin-4-yl)-N-(4-fluorophenyl)furan-2-carboxamide
CID 42853216
4-fluoro-N-[2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]benzamide
CID 38401061
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 86914093
N-[(4-fluorophenyl)methyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 87005885
N-[(4-ethoxyphenyl)methyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 53283400
4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69242418
N-benzyl-1-[(4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 2910855
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
2-[(4-methoxybenzoyl)amino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17418127

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide (CID 90829529) is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide is COc1ccc(CNC(=O)c2ccc(CN(C(=O)c3ccco3)C3CCN(Cc4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide?
The InChIKey is WWCXYVTZRLCANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O4/c1-40-30-14-8-24(9-15-30)21-35-32(38)27-10-4-26(5-11-27)23-37(33(39)31-3-2-20-41-31)29-16-18-36(19-17-29)22-25-6-12-28(34)13-7-25/h2-15,20,29H,16-19,21-23H2,1H3,(H,35,38).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide?
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 90829529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).