[3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone

C30H29F3N4O4 — CID 155707831

IUPAC[3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc2oc(N3CCN(C(=O)c4ccc(OCC5(C(F)(F)F)CC5)c(-c5ccc(CO)cc5)c4)CC3)nc2n1
InChIInChI=1S/C30H29F3N4O4/c1-19-2-8-25-26(34-19)35-28(41-25)37-14-12-36(13-15-37)27(39)22-7-9-24(40-18-29(10-11-29)30(31,32)33)23(16-22)21-5-3-20(17-38)4-6-21/h2-9,16,38H,10-15,17-18H2,1H3
InChIKeyUPMZAAMBUYFFQW-UHFFFAOYSA-N
MW566.58 g/mol
LogP5.37
Rot. Bonds7

About [3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone

[3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone (PubChem CID 155707831) has the molecular formula C30H29F3N4O4 and a molecular weight of 566.58 g/mol. Its IUPAC name is [3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
PubChem CID155707831
Molecular FormulaC30H29F3N4O4
Molecular Weight566.58 g/mol
Exact Mass566.21
IUPAC Name[3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc2oc(N3CCN(C(=O)c4ccc(OCC5(C(F)(F)F)CC5)c(-c5ccc(CO)cc5)c4)CC3)nc2n1
InChIInChI=1S/C30H29F3N4O4/c1-19-2-8-25-26(34-19)35-28(41-25)37-14-12-36(13-15-37)27(39)22-7-9-24(40-18-29(10-11-29)30(31,32)33)23(16-22)21-5-3-20(17-38)4-6-21/h2-9,16,38H,10-15,17-18H2,1H3
InChIKeyUPMZAAMBUYFFQW-UHFFFAOYSA-N
XLogP5.37
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 155192248
[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 46270760
[4-(1-tert-butyl-1,2,4-triazol-3-yl)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 155192881
(3-fluoro-4-iodophenyl)-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 170942934
[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-(2-pentan-3-yl-1,3-benzoxazol-6-yl)methanone
CID 155192947
tert-butyl 4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate
CID 175653793
[2,6-difluoro-4-[3-(1,1,1-trifluoropropan-2-yloxy)azetidin-1-yl]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 155192274
5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile
CID 170942937
(2,5-dimethylphenyl)-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 46270762
3-(4-methoxyphenyl)-1-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]propan-1-one
CID 163340048
(4-methylphenyl)-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 46270792
[6-(4-tert-butylpyrazol-1-yl)-5-methyl-3-pyridinyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 155193019

Frequently Asked Questions

What is the IUPAC name of [3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone (CID 155707831) is [3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone is Cc1ccc2oc(N3CCN(C(=O)c4ccc(OCC5(C(F)(F)F)CC5)c(-c5ccc(CO)cc5)c4)CC3)nc2n1.
What is the InChIKey of [3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?
The InChIKey is UPMZAAMBUYFFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O4/c1-19-2-8-25-26(34-19)35-28(41-25)37-14-12-36(13-15-37)27(39)22-7-9-24(40-18-29(10-11-29)30(31,32)33)23(16-22)21-5-3-20(17-38)4-6-21/h2-9,16,38H,10-15,17-18H2,1H3.
What are the key properties of [3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?
[3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone has a molecular weight of 566.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 155707831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).