3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide

C32H46ClFN6O2 — CID 68637304

IUPAC3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide
SMILESCC(C)CN(C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC(N)c2ccc(F)cc2)CC1)N1CCN(C)CC1
InChIInChI=1S/C32H46ClFN6O2/c1-23(2)22-40(39-18-16-37(3)17-19-39)28-12-14-38(15-13-28)32(42)30(20-24-4-8-26(33)9-5-24)36-31(41)21-29(35)25-6-10-27(34)11-7-25/h4-11,23,28-30H,12-22,35H2,1-3H3,(H,36,41)/t29?,30-/m1/s1
InChIKeyKKDRXGWWZXJDBZ-BDCODIICSA-N
MW601.21 g/mol
LogP3.71
Rot. Bonds11

About 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide

3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide (PubChem CID 68637304) has the molecular formula C32H46ClFN6O2 and a molecular weight of 601.21 g/mol. Its IUPAC name is 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide
PubChem CID68637304
Molecular FormulaC32H46ClFN6O2
Molecular Weight601.21 g/mol
Exact Mass600.34
IUPAC Name3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide
SMILESCC(C)CN(C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC(N)c2ccc(F)cc2)CC1)N1CCN(C)CC1
InChIInChI=1S/C32H46ClFN6O2/c1-23(2)22-40(39-18-16-37(3)17-19-39)28-12-14-38(15-13-28)32(42)30(20-24-4-8-26(33)9-5-24)36-31(41)21-29(35)25-6-10-27(34)11-7-25/h4-11,23,28-30H,12-22,35H2,1-3H3,(H,36,41)/t29?,30-/m1/s1
InChIKeyKKDRXGWWZXJDBZ-BDCODIICSA-N
XLogP3.71
TPSA85.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.21
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide with MolForge

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Related Compounds

3-amino-N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
CID 75153425
N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide
CID 68637069
N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide
CID 75153510
N-[1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-(2-fluorophenyl)propanamide
CID 75153234
N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
CID 146448094
ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate
CID 75153579
2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide
CID 156545188
N'-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]cycloheptanecarbohydrazide
CID 146448236
N-[1-[2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 23574990
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 58633936
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 70878680
N-[(2R)-1-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 68558782

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide (CID 68637304) is 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide is CC(C)CN(C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC(N)c2ccc(F)cc2)CC1)N1CCN(C)CC1.
What is the InChIKey of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide?
The InChIKey is KKDRXGWWZXJDBZ-BDCODIICSA-N. The full InChI is InChI=1S/C32H46ClFN6O2/c1-23(2)22-40(39-18-16-37(3)17-19-39)28-12-14-38(15-13-28)32(42)30(20-24-4-8-26(33)9-5-24)36-31(41)21-29(35)25-6-10-27(34)11-7-25/h4-11,23,28-30H,12-22,35H2,1-3H3,(H,36,41)/t29?,30-/m1/s1.
What are the key properties of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide?
3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide has a molecular weight of 601.21 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 68637304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).