N-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide

C26H22F6N6O3 — CID 89156210

IUPACN-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide
SMILESO=C(C1=CCN=CN1)N(Cc1ccc(C(F)(F)F)cc1)ON(Cc1ccc(C(F)(F)F)cc1)C(=O)C1=CCN=CN1
InChIInChI=1S/C26H22F6N6O3/c27-25(28,29)19-5-1-17(2-6-19)13-37(23(39)21-9-11-33-15-35-21)41-38(24(40)22-10-12-34-16-36-22)14-18-3-7-20(8-4-18)26(30,31)32/h1-10,15-16H,11-14H2,(H,33,35)(H,34,36)
InChIKeySBDFGHXKLDQKGV-UHFFFAOYSA-N
MW580.49 g/mol
LogP3.96
Rot. Bonds8

About N-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide

N-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide (PubChem CID 89156210) has the molecular formula C26H22F6N6O3 and a molecular weight of 580.49 g/mol. Its IUPAC name is N-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide
PubChem CID89156210
Molecular FormulaC26H22F6N6O3
Molecular Weight580.49 g/mol
Exact Mass580.17
IUPAC NameN-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide
SMILESO=C(C1=CCN=CN1)N(Cc1ccc(C(F)(F)F)cc1)ON(Cc1ccc(C(F)(F)F)cc1)C(=O)C1=CCN=CN1
InChIInChI=1S/C26H22F6N6O3/c27-25(28,29)19-5-1-17(2-6-19)13-37(23(39)21-9-11-33-15-35-21)41-38(24(40)22-10-12-34-16-36-22)14-18-3-7-20(8-4-18)26(30,31)32/h1-10,15-16H,11-14H2,(H,33,35)(H,34,36)
InChIKeySBDFGHXKLDQKGV-UHFFFAOYSA-N
XLogP3.96
TPSA98.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 139171038
4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
CID 90709312
1-[3-(1H-imidazol-5-yl)propoxy]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 23219067
(Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid
CID 59098247
2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid
CID 72516184
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
N-cyclopropyl-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 78851238
1-[4-(trifluoromethyl)phenyl]-N,N-bis(trimethylsilyl)methanamine
CID 100995079
N-cyclopropyl-2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 134004426
N-hydroxy-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 54505317
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
[4-(trifluoromethyl)phenyl] N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 177453696

Frequently Asked Questions

What is the IUPAC name of N-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide?
The IUPAC name of N-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide (CID 89156210) is N-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide.
What is the SMILES notation for N-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide?
The canonical SMILES for N-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide is O=C(C1=CCN=CN1)N(Cc1ccc(C(F)(F)F)cc1)ON(Cc1ccc(C(F)(F)F)cc1)C(=O)C1=CCN=CN1.
What is the InChIKey of N-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide?
The InChIKey is SBDFGHXKLDQKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N6O3/c27-25(28,29)19-5-1-17(2-6-19)13-37(23(39)21-9-11-33-15-35-21)41-38(24(40)22-10-12-34-16-36-22)14-18-3-7-20(8-4-18)26(30,31)32/h1-10,15-16H,11-14H2,(H,33,35)(H,34,36).
What are the key properties of N-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide?
N-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide has a molecular weight of 580.49 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide is sourced from PubChem (CID 89156210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).