1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine

C20H19ClF7N4OP — CID 167067596

IUPAC1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1cc(-c2cc(-c3c(C(F)(F)F)c(C(F)(F)P(F)F)nn3C)no2)ccc1Cl
InChIInChI=1S/C20H19ClF7N4OP/c1-4-5-13(29-2)11-8-10(6-7-12(11)21)15-9-14(31-33-15)17-16(19(22,23)24)18(30-32(17)3)20(25,26)34(27)28/h6-9,13,29H,4-5H2,1-3H3
InChIKeyNBNNDOQLBMCBAS-UHFFFAOYSA-N
MW530.81 g/mol
LogP7.78
Rot. Bonds8

About 1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine

1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine (PubChem CID 167067596) has the molecular formula C20H19ClF7N4OP and a molecular weight of 530.81 g/mol. Its IUPAC name is 1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine
PubChem CID167067596
Molecular FormulaC20H19ClF7N4OP
Molecular Weight530.81 g/mol
Exact Mass530.09
IUPAC Name1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1cc(-c2cc(-c3c(C(F)(F)F)c(C(F)(F)P(F)F)nn3C)no2)ccc1Cl
InChIInChI=1S/C20H19ClF7N4OP/c1-4-5-13(29-2)11-8-10(6-7-12(11)21)15-9-14(31-33-15)17-16(19(22,23)24)18(30-32(17)3)20(25,26)34(27)28/h6-9,13,29H,4-5H2,1-3H3
InChIKeyNBNNDOQLBMCBAS-UHFFFAOYSA-N
XLogP7.78
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.81
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol
CID 167067629
2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-propan-2-ylbenzamide
CID 126498287
2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-(1-pyridin-2-ylcyclopropyl)benzamide
CID 126498354
1-(2,5-dichlorophenyl)-N-methylbutan-1-amine
CID 43486635
[5-[5-[4-chloro-3-[cyclopropyl(methyl)carbamoyl]phenyl]-1,2-oxazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate
CID 142500960
1-(2-chlorophenyl)-N-methylbutan-1-amine
CID 61030154
N-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]butan-1-amine
CID 102708033
2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 129113643
2-chloro-N-cyclopropyl-5-[2-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazol-5-yl]benzamide
CID 126498384
1-(2,5-dichlorophenyl)-N-methylhexan-1-amine
CID 43486640
1-(2,5-dichlorophenyl)-N-methylnonan-1-amine
CID 65449520
1-(2-chloro-4-methoxyphenyl)-N-methylbutan-1-amine
CID 43561904

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine?
The IUPAC name of 1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine (CID 167067596) is 1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine.
What is the SMILES notation for 1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine?
The canonical SMILES for 1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine is CCCC(NC)c1cc(-c2cc(-c3c(C(F)(F)F)c(C(F)(F)P(F)F)nn3C)no2)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine?
The InChIKey is NBNNDOQLBMCBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF7N4OP/c1-4-5-13(29-2)11-8-10(6-7-12(11)21)15-9-14(31-33-15)17-16(19(22,23)24)18(30-32(17)3)20(25,26)34(27)28/h6-9,13,29H,4-5H2,1-3H3.
What are the key properties of 1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine?
1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine has a molecular weight of 530.81 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[3-[3-[difluorophosphanyl(difluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-N-methylbutan-1-amine is sourced from PubChem (CID 167067596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).