N-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide

C27H26ClF3N6O2 — CID 46076864

IUPACN-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(C)Cc1nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C27H26ClF3N6O2/c1-16(2)14-21-33-24(36-10-12-37(13-11-36)26(38)32-20-8-6-19(28)7-9-20)22-23(35-39-25(22)34-21)17-4-3-5-18(15-17)27(29,30)31/h3-9,15-16H,10-14H2,1-2H3,(H,32,38)
InChIKeyHUWOCDFQGHGAES-UHFFFAOYSA-N
MW558.99 g/mol
LogP6.51
Rot. Bonds5

About N-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 46076864) has the molecular formula C27H26ClF3N6O2 and a molecular weight of 558.99 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID46076864
Molecular FormulaC27H26ClF3N6O2
Molecular Weight558.99 g/mol
Exact Mass558.18
IUPAC NameN-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(C)Cc1nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1
InChIInChI=1S/C27H26ClF3N6O2/c1-16(2)14-21-33-24(36-10-12-37(13-11-36)26(38)32-20-8-6-19(28)7-9-20)22-23(35-39-25(22)34-21)17-4-3-5-18(15-17)27(29,30)31/h3-9,15-16H,10-14H2,1-2H3,(H,32,38)
InChIKeyHUWOCDFQGHGAES-UHFFFAOYSA-N
XLogP6.51
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 46076964
1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 46076696
(2S)-2-ethyl-1-[4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 98393475
4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 46076903
[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46076487
[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42874997
2-methoxy-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 42687879
2,2-dimethyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42874891
[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46076674
2-phenylmethoxy-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 46076388
1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 42874969
4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 46076920

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 46076864) is N-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide is CC(C)Cc1nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c2c(-c3cccc(C(F)(F)F)c3)noc2n1.
What is the InChIKey of N-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is HUWOCDFQGHGAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O2/c1-16(2)14-21-33-24(36-10-12-37(13-11-36)26(38)32-20-8-6-19(28)7-9-20)22-23(35-39-25(22)34-21)17-4-3-5-18(15-17)27(29,30)31/h3-9,15-16H,10-14H2,1-2H3,(H,32,38).
What are the key properties of N-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 558.99 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[6-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 46076864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).