[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid

C23H23ClF3N5O3 — CID 137351775

IUPAC[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCCc1cc(-c2ccc(Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(NC(=O)O)CC3)nc12
InChIInChI=1S/C23H23ClF3N5O3/c1-2-12-9-13(17-7-8-18(24)31-20(17)35-23(25,26)27)10-14-11-28-21(32-19(12)14)29-15-3-5-16(6-4-15)30-22(33)34/h7-11,15-16,30H,2-6H2,1H3,(H,33,34)(H,28,29,32)
InChIKeyPUKFUCBKNVQBLA-UHFFFAOYSA-N
MW509.92 g/mol
LogP5.80
Rot. Bonds6

About [4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid

[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid (PubChem CID 137351775) has the molecular formula C23H23ClF3N5O3 and a molecular weight of 509.92 g/mol. Its IUPAC name is [4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid
PubChem CID137351775
Molecular FormulaC23H23ClF3N5O3
Molecular Weight509.92 g/mol
Exact Mass509.14
IUPAC Name[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCCc1cc(-c2ccc(Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(NC(=O)O)CC3)nc12
InChIInChI=1S/C23H23ClF3N5O3/c1-2-12-9-13(17-7-8-18(24)31-20(17)35-23(25,26)27)10-14-11-28-21(32-19(12)14)29-15-3-5-16(6-4-15)30-22(33)34/h7-11,15-16,30H,2-6H2,1H3,(H,33,34)(H,28,29,32)
InChIKeyPUKFUCBKNVQBLA-UHFFFAOYSA-N
XLogP5.80
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.92
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid (CID 137351775) is [4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid is CCc1cc(-c2ccc(Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(NC(=O)O)CC3)nc12.
What is the InChIKey of [4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is PUKFUCBKNVQBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O3/c1-2-12-9-13(17-7-8-18(24)31-20(17)35-23(25,26)27)10-14-11-28-21(32-19(12)14)29-15-3-5-16(6-4-15)30-22(33)34/h7-11,15-16,30H,2-6H2,1H3,(H,33,34)(H,28,29,32).
What are the key properties of [4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid?
[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 509.92 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 137351775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).