N-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

C27H32F3N5O2S — CID 98046740

IUPACN-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESC[C@H](c1nc(NC2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F3N5O2S/c1-19(25-32-24-10-6-5-9-23(24)26(33-25)31-21-7-3-2-4-8-21)34-15-17-35(18-16-34)38(36,37)22-13-11-20(12-14-22)27(28,29)30/h5-6,9-14,19,21H,2-4,7-8,15-18H2,1H3,(H,31,32,33)/t19-/m1/s1
InChIKeyYIAGJLAZWWJBBB-LJQANCHMSA-N
MW547.65 g/mol
LogP5.46
Rot. Bonds6

About N-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

N-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (PubChem CID 98046740) has the molecular formula C27H32F3N5O2S and a molecular weight of 547.65 g/mol. Its IUPAC name is N-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
PubChem CID98046740
Molecular FormulaC27H32F3N5O2S
Molecular Weight547.65 g/mol
Exact Mass547.22
IUPAC NameN-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESC[C@H](c1nc(NC2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F3N5O2S/c1-19(25-32-24-10-6-5-9-23(24)26(33-25)31-21-7-3-2-4-8-21)34-15-17-35(18-16-34)38(36,37)22-13-11-20(12-14-22)27(28,29)30/h5-6,9-14,19,21H,2-4,7-8,15-18H2,1H3,(H,31,32,33)/t19-/m1/s1
InChIKeyYIAGJLAZWWJBBB-LJQANCHMSA-N
XLogP5.46
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The IUPAC name of N-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (CID 98046740) is N-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for N-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for N-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is C[C@H](c1nc(NC2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The InChIKey is YIAGJLAZWWJBBB-LJQANCHMSA-N. The full InChI is InChI=1S/C27H32F3N5O2S/c1-19(25-32-24-10-6-5-9-23(24)26(33-25)31-21-7-3-2-4-8-21)34-15-17-35(18-16-34)38(36,37)22-13-11-20(12-14-22)27(28,29)30/h5-6,9-14,19,21H,2-4,7-8,15-18H2,1H3,(H,31,32,33)/t19-/m1/s1.
What are the key properties of N-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
N-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine has a molecular weight of 547.65 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 98046740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).