N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide

C27H25ClF6N4O2 — CID 23139910

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC(N2CCN(Cc3ccc(-c4ccccc4Cl)o3)CC2)C1
InChIInChI=1S/C27H25ClF6N4O2/c28-23-4-2-1-3-22(23)24-6-5-21(40-24)16-36-7-9-37(10-8-36)20-14-38(15-20)25(39)35-19-12-17(26(29,30)31)11-18(13-19)27(32,33)34/h1-6,11-13,20H,7-10,14-16H2,(H,35,39)
InChIKeyQBXBOKNTISQRBY-UHFFFAOYSA-N
MW586.96 g/mol
LogP6.67
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide (PubChem CID 23139910) has the molecular formula C27H25ClF6N4O2 and a molecular weight of 586.96 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide
PubChem CID23139910
Molecular FormulaC27H25ClF6N4O2
Molecular Weight586.96 g/mol
Exact Mass586.16
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC(N2CCN(Cc3ccc(-c4ccccc4Cl)o3)CC2)C1
InChIInChI=1S/C27H25ClF6N4O2/c28-23-4-2-1-3-22(23)24-6-5-21(40-24)16-36-7-9-37(10-8-36)20-14-38(15-20)25(39)35-19-12-17(26(29,30)31)11-18(13-19)27(32,33)34/h1-6,11-13,20H,7-10,14-16H2,(H,35,39)
InChIKeyQBXBOKNTISQRBY-UHFFFAOYSA-N
XLogP6.67
TPSA51.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.96
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide (CID 23139910) is N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC(N2CCN(Cc3ccc(-c4ccccc4Cl)o3)CC2)C1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide?
The InChIKey is QBXBOKNTISQRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF6N4O2/c28-23-4-2-1-3-22(23)24-6-5-21(40-24)16-36-7-9-37(10-8-36)20-14-38(15-20)25(39)35-19-12-17(26(29,30)31)11-18(13-19)27(32,33)34/h1-6,11-13,20H,7-10,14-16H2,(H,35,39).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide has a molecular weight of 586.96 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide is sourced from PubChem (CID 23139910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).