N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide

C29H32Cl2F3N3O5 — CID 91210796

IUPACN-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide
SMILESCOCc1ccc(OC(F)(F)F)cc1C(=O)NC1CCN(C(=O)C2CCN(C(C)=O)CC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H32Cl2F3N3O5/c1-17(38)36-10-7-18(8-11-36)28(40)37-12-9-26(23(15-37)19-4-6-24(30)25(31)13-19)35-27(39)22-14-21(42-29(32,33)34)5-3-20(22)16-41-2/h3-6,13-14,18,23,26H,7-12,15-16H2,1-2H3,(H,35,39)
InChIKeyUWOPWMDGWAQMIX-UHFFFAOYSA-N
MW630.49 g/mol
LogP5.41
Rot. Bonds7

About N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide

N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide (PubChem CID 91210796) has the molecular formula C29H32Cl2F3N3O5 and a molecular weight of 630.49 g/mol. Its IUPAC name is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide
PubChem CID91210796
Molecular FormulaC29H32Cl2F3N3O5
Molecular Weight630.49 g/mol
Exact Mass629.17
IUPAC NameN-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide
SMILESCOCc1ccc(OC(F)(F)F)cc1C(=O)NC1CCN(C(=O)C2CCN(C(C)=O)CC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H32Cl2F3N3O5/c1-17(38)36-10-7-18(8-11-36)28(40)37-12-9-26(23(15-37)19-4-6-24(30)25(31)13-19)35-27(39)22-14-21(42-29(32,33)34)5-3-20(22)16-41-2/h3-6,13-14,18,23,26H,7-12,15-16H2,1-2H3,(H,35,39)
InChIKeyUWOPWMDGWAQMIX-UHFFFAOYSA-N
XLogP5.41
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide
CID 91506357
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide
CID 90785005
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
CID 91069994
N-[(4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-methoxy-N-methylbenzamide
CID 71699788
[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185232
N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide
CID 91063172
N-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628712
1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-ethyl-3-methylurea
CID 86655670
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-1H-pyrrole-3-carboxamide
CID 68929074
tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 70999265
(3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 69056577
4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 69056582

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide (CID 91210796) is N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide is COCc1ccc(OC(F)(F)F)cc1C(=O)NC1CCN(C(=O)C2CCN(C(C)=O)CC2)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide?
The InChIKey is UWOPWMDGWAQMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2F3N3O5/c1-17(38)36-10-7-18(8-11-36)28(40)37-12-9-26(23(15-37)19-4-6-24(30)25(31)13-19)35-27(39)22-14-21(42-29(32,33)34)5-3-20(22)16-41-2/h3-6,13-14,18,23,26H,7-12,15-16H2,1-2H3,(H,35,39).
What are the key properties of N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide?
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide has a molecular weight of 630.49 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 91210796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).