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

C26H25F3N4O5 — CID 70846528

IUPACN-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide
SMILESCOc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cncnc4)CCOCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4O5/c1-36-20-6-7-22(21(12-20)26(27,28)29)38-19-4-2-17(3-5-19)13-32-24(35)25(8-10-37-11-9-25)33-23(34)18-14-30-16-31-15-18/h2-7,12,14-16H,8-11,13H2,1H3,(H,32,35)(H,33,34)
InChIKeyGTWRXBDVXVTUTI-UHFFFAOYSA-N
MW530.50 g/mol
LogP3.89
Rot. Bonds8

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

N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide (PubChem CID 70846528) has the molecular formula C26H25F3N4O5 and a molecular weight of 530.50 g/mol. Its IUPAC name is N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide
PubChem CID70846528
Molecular FormulaC26H25F3N4O5
Molecular Weight530.50 g/mol
Exact Mass530.18
IUPAC NameN-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide
SMILESCOc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cncnc4)CCOCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4O5/c1-36-20-6-7-22(21(12-20)26(27,28)29)38-19-4-2-17(3-5-19)13-32-24(35)25(8-10-37-11-9-25)33-23(34)18-14-30-16-31-15-18/h2-7,12,14-16H,8-11,13H2,1H3,(H,32,35)(H,33,34)
InChIKeyGTWRXBDVXVTUTI-UHFFFAOYSA-N
XLogP3.89
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate
CID 66792184
N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792381
pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate
CID 67534570
N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide
CID 89026374
N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 46911668
N-[1-[[4-phenoxy-3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232589
6-methoxy-N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide
CID 58487779
methyl 4-[[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]amino]-4-oxobutanoate
CID 66792611
[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid
CID 67534795
N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide
CID 89026429
1-[3-(dimethylamino)propanoylamino]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 25231369
1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide
CID 68725061

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide (CID 70846528) is N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide is COc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cncnc4)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]pyrimidine-5-carboxamide?
The InChIKey is GTWRXBDVXVTUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O5/c1-36-20-6-7-22(21(12-20)26(27,28)29)38-19-4-2-17(3-5-19)13-32-24(35)25(8-10-37-11-9-25)33-23(34)18-14-30-16-31-15-18/h2-7,12,14-16H,8-11,13H2,1H3,(H,32,35)(H,33,34).
What are the key properties of N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide?
N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide has a molecular weight of 530.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 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]pyrimidine-5-carboxamide is sourced from PubChem (CID 70846528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).