N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide

C36H45ClN6O3 — CID 70028531

IUPACN-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide
SMILESCC(=O)N(CC1(N2CCN(C(=O)C(Cc3ccc(Cl)cc3)NC(=O)C(N)Cc3ccncc3)CC2)CCCCC1)c1ccccc1
InChIInChI=1S/C36H45ClN6O3/c1-27(44)43(31-8-4-2-5-9-31)26-36(16-6-3-7-17-36)42-22-20-41(21-23-42)35(46)33(25-28-10-12-30(37)13-11-28)40-34(45)32(38)24-29-14-18-39-19-15-29/h2,4-5,8-15,18-19,32-33H,3,6-7,16-17,20-26,38H2,1H3,(H,40,45)
InChIKeyPCTKMJKHWOEVGG-UHFFFAOYSA-N
MW645.25 g/mol
LogP4.23
Rot. Bonds11

About N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide

N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide (PubChem CID 70028531) has the molecular formula C36H45ClN6O3 and a molecular weight of 645.25 g/mol. Its IUPAC name is N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide.

Molecular Properties

Compound NameN-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide
PubChem CID70028531
Molecular FormulaC36H45ClN6O3
Molecular Weight645.25 g/mol
Exact Mass644.32
IUPAC NameN-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide
SMILESCC(=O)N(CC1(N2CCN(C(=O)C(Cc3ccc(Cl)cc3)NC(=O)C(N)Cc3ccncc3)CC2)CCCCC1)c1ccccc1
InChIInChI=1S/C36H45ClN6O3/c1-27(44)43(31-8-4-2-5-9-31)26-36(16-6-3-7-17-36)42-22-20-41(21-23-42)35(46)33(25-28-10-12-30(37)13-11-28)40-34(45)32(38)24-29-14-18-39-19-15-29/h2,4-5,8-15,18-19,32-33H,3,6-7,16-17,20-26,38H2,1H3,(H,40,45)
InChIKeyPCTKMJKHWOEVGG-UHFFFAOYSA-N
XLogP4.23
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.25
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide?
The IUPAC name of N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide (CID 70028531) is N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide.
What is the SMILES notation for N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide?
The canonical SMILES for N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide is CC(=O)N(CC1(N2CCN(C(=O)C(Cc3ccc(Cl)cc3)NC(=O)C(N)Cc3ccncc3)CC2)CCCCC1)c1ccccc1.
What is the InChIKey of N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide?
The InChIKey is PCTKMJKHWOEVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClN6O3/c1-27(44)43(31-8-4-2-5-9-31)26-36(16-6-3-7-17-36)42-22-20-41(21-23-42)35(46)33(25-28-10-12-30(37)13-11-28)40-34(45)32(38)24-29-14-18-39-19-15-29/h2,4-5,8-15,18-19,32-33H,3,6-7,16-17,20-26,38H2,1H3,(H,40,45).
What are the key properties of N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide?
N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide has a molecular weight of 645.25 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-amino-3-pyridin-4-ylpropanamide is sourced from PubChem (CID 70028531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).