1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide

C30H37ClFN5O4 — CID 10054064

IUPAC1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
SMILESCCCC1C(=O)N(C(Cc2ccc(Cl)cc2)C(=O)NC)CCN1C(=O)C(Cc1ccc(F)cc1)NC(=O)C1(N)CC1
InChIInChI=1S/C30H37ClFN5O4/c1-3-4-24-28(40)37(25(26(38)34-2)18-20-5-9-21(31)10-6-20)16-15-36(24)27(39)23(35-29(41)30(33)13-14-30)17-19-7-11-22(32)12-8-19/h5-12,23-25H,3-4,13-18,33H2,1-2H3,(H,34,38)(H,35,41)
InChIKeyJZWOTZNXODRNNV-UHFFFAOYSA-N
MW586.11 g/mol
LogP2.19
Rot. Bonds11

About 1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide

1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide (PubChem CID 10054064) has the molecular formula C30H37ClFN5O4 and a molecular weight of 586.11 g/mol. Its IUPAC name is 1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
PubChem CID10054064
Molecular FormulaC30H37ClFN5O4
Molecular Weight586.11 g/mol
Exact Mass585.25
IUPAC Name1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
SMILESCCCC1C(=O)N(C(Cc2ccc(Cl)cc2)C(=O)NC)CCN1C(=O)C(Cc1ccc(F)cc1)NC(=O)C1(N)CC1
InChIInChI=1S/C30H37ClFN5O4/c1-3-4-24-28(40)37(25(26(38)34-2)18-20-5-9-21(31)10-6-20)16-15-36(24)27(39)23(35-29(41)30(33)13-14-30)17-19-7-11-22(32)12-8-19/h5-12,23-25H,3-4,13-18,33H2,1-2H3,(H,34,38)(H,35,41)
InChIKeyJZWOTZNXODRNNV-UHFFFAOYSA-N
XLogP2.19
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.11
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide (CID 10054064) is 1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide is CCCC1C(=O)N(C(Cc2ccc(Cl)cc2)C(=O)NC)CCN1C(=O)C(Cc1ccc(F)cc1)NC(=O)C1(N)CC1.
What is the InChIKey of 1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is JZWOTZNXODRNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN5O4/c1-3-4-24-28(40)37(25(26(38)34-2)18-20-5-9-21(31)10-6-20)16-15-36(24)27(39)23(35-29(41)30(33)13-14-30)17-19-7-11-22(32)12-8-19/h5-12,23-25H,3-4,13-18,33H2,1-2H3,(H,34,38)(H,35,41).
What are the key properties of 1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 586.11 g/mol, XLogP of 2.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 10054064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).