methyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate

C28H31FN2O3 — CID 69494822

IUPACmethyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)c1cccc(OC)c1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN2O3/c1-33-26-10-6-9-25(31(28(32)34-2)20-21-7-4-3-5-8-21)27(26)23-15-17-30(18-16-23)19-22-11-13-24(29)14-12-22/h3-14,23H,15-20H2,1-2H3
InChIKeyLGINAMAUNKNFAH-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.99
Rot. Bonds7

About methyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate

methyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate (PubChem CID 69494822) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is methyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate
PubChem CID69494822
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC Namemethyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)c1cccc(OC)c1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN2O3/c1-33-26-10-6-9-25(31(28(32)34-2)20-21-7-4-3-5-8-21)27(26)23-15-17-30(18-16-23)19-22-11-13-24(29)14-12-22/h3-14,23H,15-20H2,1-2H3
InChIKeyLGINAMAUNKNFAH-UHFFFAOYSA-N
XLogP5.99
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylcarbamate
CID 57430058
N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-methoxyphenyl)acetamide
CID 23108892
methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate
CID 69494799
1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 45007705
methyl N-cyclohexyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 57499793
N-benzyl-1-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 754317
N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-fluoro-6-methoxybenzamide
CID 125169754
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
N-(2-chlorophenyl)-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 23108836
(4-amino-5-chloro-2-methoxyphenyl)-(1-benzylpiperidin-4-yl)carbamic acid
CID 23341826
2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid
CID 67635602
3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-1-(3-methoxyphenyl)urea
CID 23108642

Frequently Asked Questions

What is the IUPAC name of methyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate?
The IUPAC name of methyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate (CID 69494822) is methyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate.
What is the SMILES notation for methyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate?
The canonical SMILES for methyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate is COC(=O)N(Cc1ccccc1)c1cccc(OC)c1C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate?
The InChIKey is LGINAMAUNKNFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-33-26-10-6-9-25(31(28(32)34-2)20-21-7-4-3-5-8-21)27(26)23-15-17-30(18-16-23)19-22-11-13-24(29)14-12-22/h3-14,23H,15-20H2,1-2H3.
What are the key properties of methyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate?
methyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate has a molecular weight of 462.57 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate is sourced from PubChem (CID 69494822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).