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

C27H35ClFN5O2 — CID 11627700

IUPACN-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C27H35ClFN5O2/c1-19(35)30-22-6-4-20-5-8-24(17-21(20)16-22)34(11-3-10-33-14-12-32(2)13-15-33)27(36)31-23-7-9-26(29)25(28)18-23/h4,6-7,9,16,18,24H,3,5,8,10-15,17H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyNDXIREGXKRWDPJ-UHFFFAOYSA-N
MW516.06 g/mol
LogP4.47
Rot. Bonds7

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

N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetamide (PubChem CID 11627700) has the molecular formula C27H35ClFN5O2 and a molecular weight of 516.06 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]acetamide.

Molecular Properties

Compound NameN-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetamide
PubChem CID11627700
Molecular FormulaC27H35ClFN5O2
Molecular Weight516.06 g/mol
Exact Mass515.25
IUPAC NameN-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C27H35ClFN5O2/c1-19(35)30-22-6-4-20-5-8-24(17-21(20)16-22)34(11-3-10-33-14-12-32(2)13-15-33)27(36)31-23-7-9-26(29)25(28)18-23/h4,6-7,9,16,18,24H,3,5,8,10-15,17H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyNDXIREGXKRWDPJ-UHFFFAOYSA-N
XLogP4.47
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.06
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]acetamide?
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]acetamide (CID 11627700) is N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetamide.
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]acetamide?
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]acetamide is CC(=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]acetamide?
The InChIKey is NDXIREGXKRWDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN5O2/c1-19(35)30-22-6-4-20-5-8-24(17-21(20)16-22)34(11-3-10-33-14-12-32(2)13-15-33)27(36)31-23-7-9-26(29)25(28)18-23/h4,6-7,9,16,18,24H,3,5,8,10-15,17H2,1-2H3,(H,30,35)(H,31,36).
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]acetamide?
N-[7-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetamide has a molecular weight of 516.06 g/mol, XLogP of 4.47, 7 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]acetamide is sourced from PubChem (CID 11627700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).