N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide

C29H39ClFN5O2 — CID 11720881

IUPACN-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C29H39ClFN5O2/c1-20(2)28(37)32-23-7-5-21-6-9-25(18-22(21)17-23)36(12-4-11-35-15-13-34(3)14-16-35)29(38)33-24-8-10-27(31)26(30)19-24/h5,7-8,10,17,19-20,25H,4,6,9,11-16,18H2,1-3H3,(H,32,37)(H,33,38)
InChIKeyKROXLQNVMVQKIP-UHFFFAOYSA-N
MW544.12 g/mol
LogP5.10
Rot. Bonds8

About N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide

N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide (PubChem CID 11720881) has the molecular formula C29H39ClFN5O2 and a molecular weight of 544.12 g/mol. Its IUPAC name is N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide
PubChem CID11720881
Molecular FormulaC29H39ClFN5O2
Molecular Weight544.12 g/mol
Exact Mass543.28
IUPAC NameN-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C29H39ClFN5O2/c1-20(2)28(37)32-23-7-5-21-6-9-25(18-22(21)17-23)36(12-4-11-35-15-13-34(3)14-16-35)29(38)33-24-8-10-27(31)26(30)19-24/h5,7-8,10,17,19-20,25H,4,6,9,11-16,18H2,1-3H3,(H,32,37)(H,33,38)
InChIKeyKROXLQNVMVQKIP-UHFFFAOYSA-N
XLogP5.10
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.12
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide?
The IUPAC name of N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide (CID 11720881) is N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide?
The InChIKey is KROXLQNVMVQKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClFN5O2/c1-20(2)28(37)32-23-7-5-21-6-9-25(18-22(21)17-23)36(12-4-11-35-15-13-34(3)14-16-35)29(38)33-24-8-10-27(31)26(30)19-24/h5,7-8,10,17,19-20,25H,4,6,9,11-16,18H2,1-3H3,(H,32,37)(H,33,38).
What are the key properties of N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide?
N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide has a molecular weight of 544.12 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanamide is sourced from PubChem (CID 11720881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).