2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide

C29H34F3N3O4 — CID 171685034

IUPAC2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc(C2CC2C(=O)NC2CCN(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C29H34F3N3O4/c1-38-23-6-2-19(3-7-23)25-18-26(25)27(36)33-21-10-14-34(15-11-21)22-12-16-35(17-13-22)28(37)20-4-8-24(9-5-20)39-29(30,31)32/h2-9,21-22,25-26H,10-18H2,1H3,(H,33,36)
InChIKeyUBYBNYTWBARFHL-UHFFFAOYSA-N
MW545.60 g/mol
LogP4.58
Rot. Bonds7

About 2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide

2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 171685034) has the molecular formula C29H34F3N3O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide
PubChem CID171685034
Molecular FormulaC29H34F3N3O4
Molecular Weight545.60 g/mol
Exact Mass545.25
IUPAC Name2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc(C2CC2C(=O)NC2CCN(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C29H34F3N3O4/c1-38-23-6-2-19(3-7-23)25-18-26(25)27(36)33-21-10-14-34(15-11-21)22-12-16-35(17-13-22)28(37)20-4-8-24(9-5-20)39-29(30,31)32/h2-9,21-22,25-26H,10-18H2,1H3,(H,33,36)
InChIKeyUBYBNYTWBARFHL-UHFFFAOYSA-N
XLogP4.58
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-4-(4-fluorophenyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42827099
N-[1-[1-(5-methoxy-2-methylbenzoyl)piperidin-4-yl]piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 171684762
cis-(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 51888095
N-[1-[1-(2-phenylbutanoyl)piperidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide
CID 171684982
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556
2-methoxy-N-[1-(4-methoxybenzoyl)piperidin-4-yl]acetamide
CID 108557132
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 80701731
N-cyclopropyl-1-(4-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680870
(3S,4R)-N-cyclopropyl-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 97478904
1-[1-(4-aminosulfanylbenzoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145475102
1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 42881229

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide (CID 171685034) is 2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide is COc1ccc(C2CC2C(=O)NC2CCN(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
The InChIKey is UBYBNYTWBARFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O4/c1-38-23-6-2-19(3-7-23)25-18-26(25)27(36)33-21-10-14-34(15-11-21)22-12-16-35(17-13-22)28(37)20-4-8-24(9-5-20)39-29(30,31)32/h2-9,21-22,25-26H,10-18H2,1H3,(H,33,36).
What are the key properties of 2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 545.60 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]piperidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171685034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).