N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

C26H25F3N4O7 — CID 46911668

IUPACN-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4c[nH]c(=O)[nH]c4=O)CCOCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4O7/c1-38-17-6-7-20(19(12-17)26(27,28)29)40-16-4-2-15(3-5-16)13-30-23(36)25(8-10-39-11-9-25)33-22(35)18-14-31-24(37)32-21(18)34/h2-7,12,14H,8-11,13H2,1H3,(H,30,36)(H,33,35)(H2,31,32,34,37)
InChIKeyCLRCPRDHNMZUCV-UHFFFAOYSA-N
MW562.50 g/mol
LogP2.48
Rot. Bonds8

About N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 46911668) has the molecular formula C26H25F3N4O7 and a molecular weight of 562.50 g/mol. Its IUPAC name is N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID46911668
Molecular FormulaC26H25F3N4O7
Molecular Weight562.50 g/mol
Exact Mass562.17
IUPAC NameN-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4c[nH]c(=O)[nH]c4=O)CCOCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4O7/c1-38-17-6-7-20(19(12-17)26(27,28)29)40-16-4-2-15(3-5-16)13-30-23(36)25(8-10-39-11-9-25)33-22(35)18-14-31-24(37)32-21(18)34/h2-7,12,14H,8-11,13H2,1H3,(H,30,36)(H,33,35)(H2,31,32,34,37)
InChIKeyCLRCPRDHNMZUCV-UHFFFAOYSA-N
XLogP2.48
TPSA151.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.50
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 46911668) is N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is COc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4c[nH]c(=O)[nH]c4=O)CCOCC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is CLRCPRDHNMZUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O7/c1-38-17-6-7-20(19(12-17)26(27,28)29)40-16-4-2-15(3-5-16)13-30-23(36)25(8-10-39-11-9-25)33-22(35)18-14-31-24(37)32-21(18)34/h2-7,12,14H,8-11,13H2,1H3,(H,30,36)(H,33,35)(H2,31,32,34,37).
What are the key properties of N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 562.50 g/mol, XLogP of 2.48, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 46911668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).