N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide

C32H21ClF5N3O3 — CID 3909599

IUPACN-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESO=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C32H21ClF5N3O3/c33-22-16-20(8-9-23(22)40-10-12-41(13-11-40)30-28(37)26(35)25(34)27(36)29(30)38)39-31(42)19-6-3-5-17(14-19)21-15-18-4-1-2-7-24(18)44-32(21)43/h1-9,14-16H,10-13H2,(H,39,42)
InChIKeyQMAQZXXYWDRCPJ-UHFFFAOYSA-N
MW625.98 g/mol
LogP7.39
Rot. Bonds5

About N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide (PubChem CID 3909599) has the molecular formula C32H21ClF5N3O3 and a molecular weight of 625.98 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
PubChem CID3909599
Molecular FormulaC32H21ClF5N3O3
Molecular Weight625.98 g/mol
Exact Mass625.12
IUPAC NameN-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESO=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C32H21ClF5N3O3/c33-22-16-20(8-9-23(22)40-10-12-41(13-11-40)30-28(37)26(35)25(34)27(36)29(30)38)39-31(42)19-6-3-5-17(14-19)21-15-18-4-1-2-7-24(18)44-32(21)43/h1-9,14-16H,10-13H2,(H,39,42)
InChIKeyQMAQZXXYWDRCPJ-UHFFFAOYSA-N
XLogP7.39
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.98
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-morpholin-4-ylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 1253836
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 3341571
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-oxochromen-3-yl)benzamide
CID 17319362
3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 4269042
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3645617
N-(2-fluoro-4-iodophenyl)-3-(2-oxochromen-3-yl)benzamide
CID 3617526
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 4593740
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5003074

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide (CID 3909599) is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide is O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is QMAQZXXYWDRCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClF5N3O3/c33-22-16-20(8-9-23(22)40-10-12-41(13-11-40)30-28(37)26(35)25(34)27(36)29(30)38)39-31(42)19-6-3-5-17(14-19)21-15-18-4-1-2-7-24(18)44-32(21)43/h1-9,14-16H,10-13H2,(H,39,42).
What are the key properties of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide?
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 625.98 g/mol, XLogP of 7.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 3909599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).