N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide

C43H52F2N2O2 — CID 10009626

IUPACN-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide
SMILESCCCCCc1ccc(C(=O)N(CCCCc2ccccc2)C(Cc2cc(F)cc(F)c2)C2CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C43H52F2N2O2/c1-3-4-6-11-34-15-19-38(20-16-34)43(48)47(25-10-9-14-33-12-7-5-8-13-33)42(30-36-28-39(44)31-40(45)29-36)37-23-26-46(27-24-37)32-35-17-21-41(49-2)22-18-35/h5,7-8,12-13,15-22,28-29,31,37,42H,3-4,6,9-11,14,23-27,30,32H2,1-2H3
InChIKeyYITCJTKIWAXYHH-UHFFFAOYSA-N
MW666.90 g/mol
LogP9.69
Rot. Bonds17

About N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide

N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide (PubChem CID 10009626) has the molecular formula C43H52F2N2O2 and a molecular weight of 666.90 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide
PubChem CID10009626
Molecular FormulaC43H52F2N2O2
Molecular Weight666.90 g/mol
Exact Mass666.40
IUPAC NameN-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide
SMILESCCCCCc1ccc(C(=O)N(CCCCc2ccccc2)C(Cc2cc(F)cc(F)c2)C2CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C43H52F2N2O2/c1-3-4-6-11-34-15-19-38(20-16-34)43(48)47(25-10-9-14-33-12-7-5-8-13-33)42(30-36-28-39(44)31-40(45)29-36)37-23-26-46(27-24-37)32-35-17-21-41(49-2)22-18-35/h5,7-8,12-13,15-22,28-29,31,37,42H,3-4,6,9-11,14,23-27,30,32H2,1-2H3
InChIKeyYITCJTKIWAXYHH-UHFFFAOYSA-N
XLogP9.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylpiperidin-4-yl)-N-(naphthalen-2-ylmethyl)-4-pentylbenzamide
CID 10300867
S-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate
CID 11764567
N-ethyl-N-[1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]oxane-4-carboxamide
CID 118753986
N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide
CID 10188703
N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide
CID 10187349
3-(3-fluorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]propanamide
CID 60599829
N-[2-(4-chlorophenyl)ethyl]-N-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]benzamide
CID 44589629
N-(1-benzylpiperidin-4-yl)-4-pentyl-N-[(4-thiophen-2-ylphenyl)methyl]benzamide
CID 10230477
N-[(1R)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,2,5-trimethylpyrazole-3-carboxamide
CID 26274500
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide?
The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide (CID 10009626) is N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide?
The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide is CCCCCc1ccc(C(=O)N(CCCCc2ccccc2)C(Cc2cc(F)cc(F)c2)C2CCN(Cc3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide?
The InChIKey is YITCJTKIWAXYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52F2N2O2/c1-3-4-6-11-34-15-19-38(20-16-34)43(48)47(25-10-9-14-33-12-7-5-8-13-33)42(30-36-28-39(44)31-40(45)29-36)37-23-26-46(27-24-37)32-35-17-21-41(49-2)22-18-35/h5,7-8,12-13,15-22,28-29,31,37,42H,3-4,6,9-11,14,23-27,30,32H2,1-2H3.
What are the key properties of N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide?
N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide has a molecular weight of 666.90 g/mol, XLogP of 9.69, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 10009626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).