N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

C25H27BrF3N3O3 — CID 91230378

IUPACN-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESCNC1CCN(C(=O)C(Cc2ccc(Br)cc2)NC(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C25H27BrF3N3O3/c1-30-19-10-13-32(15-19)22(33)21(14-16-2-6-18(26)7-3-16)31-23(34)24(11-12-24)17-4-8-20(9-5-17)35-25(27,28)29/h2-9,19,21,30H,10-15H2,1H3,(H,31,34)
InChIKeyRDXZCLSDZIXVGX-UHFFFAOYSA-N
MW554.41 g/mol
LogP3.93
Rot. Bonds8

About N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (PubChem CID 91230378) has the molecular formula C25H27BrF3N3O3 and a molecular weight of 554.41 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
PubChem CID91230378
Molecular FormulaC25H27BrF3N3O3
Molecular Weight554.41 g/mol
Exact Mass553.12
IUPAC NameN-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESCNC1CCN(C(=O)C(Cc2ccc(Br)cc2)NC(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C25H27BrF3N3O3/c1-30-19-10-13-32(15-19)22(33)21(14-16-2-6-18(26)7-3-16)31-23(34)24(11-12-24)17-4-8-20(9-5-17)35-25(27,28)29/h2-9,19,21,30H,10-15H2,1H3,(H,31,34)
InChIKeyRDXZCLSDZIXVGX-UHFFFAOYSA-N
XLogP3.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.41
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-(4-aminopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 153279930
ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate
CID 91081896
N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 91304010
N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 46893096
N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 91161330
N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 162587574
[1-(4-bromophenyl)cyclopropyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562680
N-[3-(4-bromophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 76554619
[1-(4-bromophenyl)cyclobutyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562761
N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 162587570
[(3R)-3-(methylamino)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124575485
2-methyl-1-[4-(methylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119560684

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (CID 91230378) is N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is CNC1CCN(C(=O)C(Cc2ccc(Br)cc2)NC(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)C1.
What is the InChIKey of N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The InChIKey is RDXZCLSDZIXVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrF3N3O3/c1-30-19-10-13-32(15-19)22(33)21(14-16-2-6-18(26)7-3-16)31-23(34)24(11-12-24)17-4-8-20(9-5-17)35-25(27,28)29/h2-9,19,21,30H,10-15H2,1H3,(H,31,34).
What are the key properties of N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide has a molecular weight of 554.41 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 91230378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).