N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide

C27H25ClF3N5O4 — CID 23540407

IUPACN-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(CN4CCOCC4)n3)c2n1C
InChIInChI=1S/C27H25ClF3N5O4/c1-35-20(26(37)33-19-13-17(27(29,30)31)18(28)14-22(19)38-2)12-16-4-3-5-21(25(16)35)40-24-6-7-32-23(34-24)15-36-8-10-39-11-9-36/h3-7,12-14H,8-11,15H2,1-2H3,(H,33,37)
InChIKeyZMESOZSEKJPWIY-UHFFFAOYSA-N
MW575.98 g/mol
LogP5.53
Rot. Bonds7

About N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide

N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide (PubChem CID 23540407) has the molecular formula C27H25ClF3N5O4 and a molecular weight of 575.98 g/mol. Its IUPAC name is N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
PubChem CID23540407
Molecular FormulaC27H25ClF3N5O4
Molecular Weight575.98 g/mol
Exact Mass575.15
IUPAC NameN-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(CN4CCOCC4)n3)c2n1C
InChIInChI=1S/C27H25ClF3N5O4/c1-35-20(26(37)33-19-13-17(27(29,30)31)18(28)14-22(19)38-2)12-16-4-3-5-21(25(16)35)40-24-6-7-32-23(34-24)15-36-8-10-39-11-9-36/h3-7,12-14H,8-11,15H2,1-2H3,(H,33,37)
InChIKeyZMESOZSEKJPWIY-UHFFFAOYSA-N
XLogP5.53
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.98
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The IUPAC name of N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide (CID 23540407) is N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide is COc1cc(Cl)c(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(CN4CCOCC4)n3)c2n1C.
What is the InChIKey of N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The InChIKey is ZMESOZSEKJPWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O4/c1-35-20(26(37)33-19-13-17(27(29,30)31)18(28)14-22(19)38-2)12-16-4-3-5-21(25(16)35)40-24-6-7-32-23(34-24)15-36-8-10-39-11-9-36/h3-7,12-14H,8-11,15H2,1-2H3,(H,33,37).
What are the key properties of N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide has a molecular weight of 575.98 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide is sourced from PubChem (CID 23540407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).