N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide

C28H22F6N4O2 — CID 90030649

IUPACN-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1)N1CCOCC1
InChIInChI=1S/C28H22F6N4O2/c29-27(30,31)21-7-5-19(6-8-21)18-1-3-20(4-2-18)24-17-25(28(32,33)34)36-38(24)23-11-9-22(10-12-23)35-26(39)37-13-15-40-16-14-37/h1-12,17H,13-16H2,(H,35,39)
InChIKeyNQVAWZDGLRYWHQ-UHFFFAOYSA-N
MW560.50 g/mol
LogP7.11
Rot. Bonds4

About N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide

N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide (PubChem CID 90030649) has the molecular formula C28H22F6N4O2 and a molecular weight of 560.50 g/mol. Its IUPAC name is N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide
PubChem CID90030649
Molecular FormulaC28H22F6N4O2
Molecular Weight560.50 g/mol
Exact Mass560.16
IUPAC NameN-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1)N1CCOCC1
InChIInChI=1S/C28H22F6N4O2/c29-27(30,31)21-7-5-19(6-8-21)18-1-3-20(4-2-18)24-17-25(28(32,33)34)36-38(24)23-11-9-22(10-12-23)35-26(39)37-13-15-40-16-14-37/h1-12,17H,13-16H2,(H,35,39)
InChIKeyNQVAWZDGLRYWHQ-UHFFFAOYSA-N
XLogP7.11
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide (CID 90030649) is N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide is O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1)N1CCOCC1.
What is the InChIKey of N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide?
The InChIKey is NQVAWZDGLRYWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N4O2/c29-27(30,31)21-7-5-19(6-8-21)18-1-3-20(4-2-18)24-17-25(28(32,33)34)36-38(24)23-11-9-22(10-12-23)35-26(39)37-13-15-40-16-14-37/h1-12,17H,13-16H2,(H,35,39).
What are the key properties of N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide?
N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide has a molecular weight of 560.50 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 90030649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).