N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide

C34H38F3N5O4 — CID 71147873

IUPACN-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide
SMILESCC(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(NC(=O)NC5CCCCC5)ccc4OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C34H38F3N5O4/c1-23(43)42-19-17-41(18-20-42)22-24-7-13-28(14-8-24)38-32(44)26-11-9-25(10-12-26)30-21-29(15-16-31(30)46-34(35,36)37)40-33(45)39-27-5-3-2-4-6-27/h7-16,21,27H,2-6,17-20,22H2,1H3,(H,38,44)(H2,39,40,45)
InChIKeyNTLPKSHKSNPDTD-UHFFFAOYSA-N
MW637.70 g/mol
LogP6.62
Rot. Bonds8

About N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide

N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide (PubChem CID 71147873) has the molecular formula C34H38F3N5O4 and a molecular weight of 637.70 g/mol. Its IUPAC name is N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide
PubChem CID71147873
Molecular FormulaC34H38F3N5O4
Molecular Weight637.70 g/mol
Exact Mass637.29
IUPAC NameN-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide
SMILESCC(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(NC(=O)NC5CCCCC5)ccc4OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C34H38F3N5O4/c1-23(43)42-19-17-41(18-20-42)22-24-7-13-28(14-8-24)38-32(44)26-11-9-25(10-12-26)30-21-29(15-16-31(30)46-34(35,36)37)40-33(45)39-27-5-3-2-4-6-27/h7-16,21,27H,2-6,17-20,22H2,1H3,(H,38,44)(H2,39,40,45)
InChIKeyNTLPKSHKSNPDTD-UHFFFAOYSA-N
XLogP6.62
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.70
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide (CID 71147873) is N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide is CC(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(NC(=O)NC5CCCCC5)ccc4OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is NTLPKSHKSNPDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N5O4/c1-23(43)42-19-17-41(18-20-42)22-24-7-13-28(14-8-24)38-32(44)26-11-9-25(10-12-26)30-21-29(15-16-31(30)46-34(35,36)37)40-33(45)39-27-5-3-2-4-6-27/h7-16,21,27H,2-6,17-20,22H2,1H3,(H,38,44)(H2,39,40,45).
What are the key properties of N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide?
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 637.70 g/mol, XLogP of 6.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 71147873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).