N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide

C26H29F3N6O4 — CID 164616173

IUPACN'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide
SMILESCOc1cccc(Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C26H29F3N6O4/c1-39-20-8-6-7-19(15-20)32-24-21(26(27,28)29)16-30-25(34-24)33-18-13-11-17(12-14-18)31-22(36)9-4-2-3-5-10-23(37)35-38/h6-8,11-16,38H,2-5,9-10H2,1H3,(H,31,36)(H,35,37)(H2,30,32,33,34)
InChIKeyLLCNZLLJWMLRSZ-UHFFFAOYSA-N
MW546.55 g/mol
LogP5.78
Rot. Bonds13

About N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide

N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide (PubChem CID 164616173) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide
PubChem CID164616173
Molecular FormulaC26H29F3N6O4
Molecular Weight546.55 g/mol
Exact Mass546.22
IUPAC NameN'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide
SMILESCOc1cccc(Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C26H29F3N6O4/c1-39-20-8-6-7-19(15-20)32-24-21(26(27,28)29)16-30-25(34-24)33-18-13-11-17(12-14-18)31-22(36)9-4-2-3-5-10-23(37)35-38/h6-8,11-16,38H,2-5,9-10H2,1H3,(H,31,36)(H,35,37)(H2,30,32,33,34)
InChIKeyLLCNZLLJWMLRSZ-UHFFFAOYSA-N
XLogP5.78
TPSA137.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 164610605
4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide
CID 166068658
1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 89432436
N-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 164621159
N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide
CID 166068666
4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905668
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide
CID 16957371
N-[4-(3-methoxyanilino)phenyl]-3-phenoxypropanamide
CID 112987443
N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 175168995
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
N-(3-methoxyphenyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanamide
CID 71558109

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide?
The IUPAC name of N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide (CID 164616173) is N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide.
What is the SMILES notation for N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide?
The canonical SMILES for N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide is COc1cccc(Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ncc2C(F)(F)F)c1.
What is the InChIKey of N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide?
The InChIKey is LLCNZLLJWMLRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-39-20-8-6-7-19(15-20)32-24-21(26(27,28)29)16-30-25(34-24)33-18-13-11-17(12-14-18)31-22(36)9-4-2-3-5-10-23(37)35-38/h6-8,11-16,38H,2-5,9-10H2,1H3,(H,31,36)(H,35,37)(H2,30,32,33,34).
What are the key properties of N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide?
N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide has a molecular weight of 546.55 g/mol, XLogP of 5.78, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide is sourced from PubChem (CID 164616173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).