N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide

C30H39ClFN5O4 — CID 10483494

IUPACN-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide
SMILESCNC(=O)C(Cc1ccc(Cl)cc1)N1CCN(C(=O)C(Cc2ccc(F)cc2)NC(=O)C2(NC)CC2)C(COC)C1
InChIInChI=1S/C30H39ClFN5O4/c1-33-27(38)26(17-21-4-8-22(31)9-5-21)36-14-15-37(24(18-36)19-41-3)28(39)25(16-20-6-10-23(32)11-7-20)35-29(40)30(34-2)12-13-30/h4-11,24-26,34H,12-19H2,1-3H3,(H,33,38)(H,35,40)
InChIKeyZEPLJKBJUIPXEK-UHFFFAOYSA-N
MW588.12 g/mol
LogP1.77
Rot. Bonds12

About N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide

N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide (PubChem CID 10483494) has the molecular formula C30H39ClFN5O4 and a molecular weight of 588.12 g/mol. Its IUPAC name is N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide
PubChem CID10483494
Molecular FormulaC30H39ClFN5O4
Molecular Weight588.12 g/mol
Exact Mass587.27
IUPAC NameN-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide
SMILESCNC(=O)C(Cc1ccc(Cl)cc1)N1CCN(C(=O)C(Cc2ccc(F)cc2)NC(=O)C2(NC)CC2)C(COC)C1
InChIInChI=1S/C30H39ClFN5O4/c1-33-27(38)26(17-21-4-8-22(31)9-5-21)36-14-15-37(24(18-36)19-41-3)28(39)25(16-20-6-10-23(32)11-7-20)35-29(40)30(34-2)12-13-30/h4-11,24-26,34H,12-19H2,1-3H3,(H,33,38)(H,35,40)
InChIKeyZEPLJKBJUIPXEK-UHFFFAOYSA-N
XLogP1.77
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.12
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-propylpiperazin-1-yl]-N-methylpropanamide
CID 87900719
2-amino-N-[1-[4-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methylpropanamide;2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-methylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide;1-amino-N-[3-(4-fluorophenyl)-1-[2-(methoxymethyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide;2-[4-(2-amino-3-naphthalen-2-ylpropanoyl)-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)-N-methylpropanamide
CID 165105116
N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 91053091
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(4-chlorophenyl)butanamide
CID 91378804
tert-butyl N-[3-(4-fluorophenyl)-1-[2-(methoxymethyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate;2-[3-ethyl-4-[3-(4-fluorophenyl)-2-[(2-fluorophenyl)methylamino]propanoyl]piperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide;2-[4-[3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-3-methylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide;methyl N-[3-(4-fluorophenyl)-1-[4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 165055615
N-[1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 91575712
N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10100486
tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 142888677
1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]ethanone
CID 141137845
tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 58737094
2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide
CID 90834868
tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 25130145

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide?
The IUPAC name of N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide (CID 10483494) is N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide?
The canonical SMILES for N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide is CNC(=O)C(Cc1ccc(Cl)cc1)N1CCN(C(=O)C(Cc2ccc(F)cc2)NC(=O)C2(NC)CC2)C(COC)C1.
What is the InChIKey of N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide?
The InChIKey is ZEPLJKBJUIPXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClFN5O4/c1-33-27(38)26(17-21-4-8-22(31)9-5-21)36-14-15-37(24(18-36)19-41-3)28(39)25(16-20-6-10-23(32)11-7-20)35-29(40)30(34-2)12-13-30/h4-11,24-26,34H,12-19H2,1-3H3,(H,33,38)(H,35,40).
What are the key properties of N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide?
N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide has a molecular weight of 588.12 g/mol, XLogP of 1.77, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(methylamino)cyclopropane-1-carboxamide is sourced from PubChem (CID 10483494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).