N-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

C27H23Cl2F3N4O2S — CID 118916095

IUPACN-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C27H23Cl2F3N4O2S/c28-20-6-1-17(2-7-20)25(18-3-8-21(29)9-4-18)19-5-10-24-23(15-19)26(34-16-33-24)36-13-11-22(12-14-36)35-39(37,38)27(30,31)32/h1-10,15-16,22,25,35H,11-14H2
InChIKeyHNGZPKOTRIIVCO-UHFFFAOYSA-N
MW595.47 g/mol
LogP6.52
Rot. Bonds6

About N-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

N-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 118916095) has the molecular formula C27H23Cl2F3N4O2S and a molecular weight of 595.47 g/mol. Its IUPAC name is N-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID118916095
Molecular FormulaC27H23Cl2F3N4O2S
Molecular Weight595.47 g/mol
Exact Mass594.09
IUPAC NameN-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C27H23Cl2F3N4O2S/c28-20-6-1-17(2-7-20)25(18-3-8-21(29)9-4-18)19-5-10-24-23(15-19)26(34-16-33-24)36-13-11-22(12-14-36)35-39(37,38)27(30,31)32/h1-10,15-16,22,25,35H,11-14H2
InChIKeyHNGZPKOTRIIVCO-UHFFFAOYSA-N
XLogP6.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.47
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (CID 118916095) is N-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NC1CCN(c2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.
What is the InChIKey of N-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is HNGZPKOTRIIVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F3N4O2S/c28-20-6-1-17(2-7-20)25(18-3-8-21(29)9-4-18)19-5-10-24-23(15-19)26(34-16-33-24)36-13-11-22(12-14-36)35-39(37,38)27(30,31)32/h1-10,15-16,22,25,35H,11-14H2.
What are the key properties of N-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
N-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 595.47 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 118916095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).