1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide

C18H18ClF2N7O4 — CID 162426002

IUPAC1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCn1c(=O)c(C(=O)NCC(F)F)cn(Cc2nnn(C[C@H](O)c3ccc(Cl)cc3)n2)c1=O
InChIInChI=1S/C18H18ClF2N7O4/c1-26-17(31)12(16(30)22-6-14(20)21)7-27(18(26)32)9-15-23-25-28(24-15)8-13(29)10-2-4-11(19)5-3-10/h2-5,7,13-14,29H,6,8-9H2,1H3,(H,22,30)/t13-/m0/s1
InChIKeyFZBMENDXKRZFFH-ZDUSSCGKSA-N
MW469.84 g/mol
LogP-0.04
Rot. Bonds8

About 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide

1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 162426002) has the molecular formula C18H18ClF2N7O4 and a molecular weight of 469.84 g/mol. Its IUPAC name is 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide
PubChem CID162426002
Molecular FormulaC18H18ClF2N7O4
Molecular Weight469.84 g/mol
Exact Mass469.11
IUPAC Name1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCn1c(=O)c(C(=O)NCC(F)F)cn(Cc2nnn(C[C@H](O)c3ccc(Cl)cc3)n2)c1=O
InChIInChI=1S/C18H18ClF2N7O4/c1-26-17(31)12(16(30)22-6-14(20)21)7-27(18(26)32)9-15-23-25-28(24-15)8-13(29)10-2-4-11(19)5-3-10/h2-5,7,13-14,29H,6,8-9H2,1H3,(H,22,30)/t13-/m0/s1
InChIKeyFZBMENDXKRZFFH-ZDUSSCGKSA-N
XLogP-0.04
TPSA136.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.84
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 163594672
1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-N,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 163451224
1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426029
1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide
CID 163594675
1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
CID 163595091
1-[[2-(2-hydroxyethyl)tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 166926176
(7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione
CID 162510457
ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate
CID 162426050
3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
CID 171665294
3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione
CID 162510490
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(tetrazol-1-yl)benzamide
CID 110887488
4-chloro-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 167783306

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide (CID 162426002) is 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide is Cn1c(=O)c(C(=O)NCC(F)F)cn(Cc2nnn(C[C@H](O)c3ccc(Cl)cc3)n2)c1=O.
What is the InChIKey of 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is FZBMENDXKRZFFH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClF2N7O4/c1-26-17(31)12(16(30)22-6-14(20)21)7-27(18(26)32)9-15-23-25-28(24-15)8-13(29)10-2-4-11(19)5-3-10/h2-5,7,13-14,29H,6,8-9H2,1H3,(H,22,30)/t13-/m0/s1.
What are the key properties of 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide?
1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 469.84 g/mol, XLogP of -0.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 162426002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).