1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid

C35H29F9N2O4 — CID 144869772

IUPAC1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCCC(C1=NOCC1)c1cc(C(F)(F)F)ncc1-c1cc(-c2ccc(C(=O)O)cc2C)ccc1OC.FC(F)(F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N2O4.C8H4F6/c1-4-18(23-9-10-36-32-23)20-13-25(27(28,29)30)31-14-22(20)21-12-16(6-8-24(21)35-3)19-7-5-17(26(33)34)11-15(19)2;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h5-8,11-14,18H,4,9-10H2,1-3H3,(H,33,34);1-4H
InChIKeyPTFYRBYVYXGNFX-UHFFFAOYSA-N
MW712.61 g/mol
LogP10.44
Rot. Bonds7

About 1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid

1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 144869772) has the molecular formula C35H29F9N2O4 and a molecular weight of 712.61 g/mol. Its IUPAC name is 1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID144869772
Molecular FormulaC35H29F9N2O4
Molecular Weight712.61 g/mol
Exact Mass712.20
IUPAC Name1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCCC(C1=NOCC1)c1cc(C(F)(F)F)ncc1-c1cc(-c2ccc(C(=O)O)cc2C)ccc1OC.FC(F)(F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N2O4.C8H4F6/c1-4-18(23-9-10-36-32-23)20-13-25(27(28,29)30)31-14-22(20)21-12-16(6-8-24(21)35-3)19-7-5-17(26(33)34)11-15(19)2;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h5-8,11-14,18H,4,9-10H2,1-3H3,(H,33,34);1-4H
InChIKeyPTFYRBYVYXGNFX-UHFFFAOYSA-N
XLogP10.44
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.61
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[7-Propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10254584
4-[4,4,7,7-Tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
CID 10028621
4-[2-[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 10310313
3-(2-ethyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 11409173
3-(2-methyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 44439633
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]propanoic acid
CID 44623948
4-[1-(3-Fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
CID 46179654
4-[1-(3,5-Difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
CID 46179656
2-(2''-((N-ethylcyclopropanecarboxamido)methyl)-4''-(5-fluoropyridin-2-yl)-6-methoxybiphenyl-3-yl)acetic acid
CID 53321816
3-Pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 68676271
4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526466
4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)pyridin-2-yl]-4-methoxyphenyl]-3,5-dimethylbenzoic acid
CID 89531307

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 144869772) is 1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is CCC(C1=NOCC1)c1cc(C(F)(F)F)ncc1-c1cc(-c2ccc(C(=O)O)cc2C)ccc1OC.FC(F)(F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is PTFYRBYVYXGNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4.C8H4F6/c1-4-18(23-9-10-36-32-23)20-13-25(27(28,29)30)31-14-22(20)21-12-16(6-8-24(21)35-3)19-7-5-17(26(33)34)11-15(19)2;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h5-8,11-14,18H,4,9-10H2,1-3H3,(H,33,34);1-4H.
What are the key properties of 1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 712.61 g/mol, XLogP of 10.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trifluoromethyl)benzene;4-[3-[4-[1-(4,5-dihydro-1,2-oxazol-3-yl)propyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 144869772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).