[2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol

C22H23F3N2O2S — CID 10296735

IUPAC[2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol
SMILESCc1c(CO)c(C(C)C)c(Sc2ccc(OC(F)(F)F)cc2)n1Cc1ccncc1
InChIInChI=1S/C22H23F3N2O2S/c1-14(2)20-19(13-28)15(3)27(12-16-8-10-26-11-9-16)21(20)30-18-6-4-17(5-7-18)29-22(23,24)25/h4-11,14,28H,12-13H2,1-3H3
InChIKeyLBKRVDUBJWYYKE-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.91
Rot. Bonds7

About [2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol

[2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol (PubChem CID 10296735) has the molecular formula C22H23F3N2O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is [2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol.

Molecular Properties

Compound Name[2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol
PubChem CID10296735
Molecular FormulaC22H23F3N2O2S
Molecular Weight436.50 g/mol
Exact Mass436.14
IUPAC Name[2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol
SMILESCc1c(CO)c(C(C)C)c(Sc2ccc(OC(F)(F)F)cc2)n1Cc1ccncc1
InChIInChI=1S/C22H23F3N2O2S/c1-14(2)20-19(13-28)15(3)27(12-16-8-10-26-11-9-16)21(20)30-18-6-4-17(5-7-18)29-22(23,24)25/h4-11,14,28H,12-13H2,1-3H3
InChIKeyLBKRVDUBJWYYKE-UHFFFAOYSA-N
XLogP5.91
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol
CID 174460121
N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine
CID 142105549
5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid
CID 141046277
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
CID 15957715
3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol
CID 59853453
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1H-pyrimidine-2,4-dione;6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
CID 70208313
chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate
CID 68815177
1-[[2-(aminomethyl)-4-pyridinyl]methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one
CID 91536112
(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
CID 87585953
2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 121101323
ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate
CID 138972233
5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 91059586

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol?
The IUPAC name of [2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol (CID 10296735) is [2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol.
What is the SMILES notation for [2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol?
The canonical SMILES for [2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol is Cc1c(CO)c(C(C)C)c(Sc2ccc(OC(F)(F)F)cc2)n1Cc1ccncc1.
What is the InChIKey of [2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol?
The InChIKey is LBKRVDUBJWYYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2S/c1-14(2)20-19(13-28)15(3)27(12-16-8-10-26-11-9-16)21(20)30-18-6-4-17(5-7-18)29-22(23,24)25/h4-11,14,28H,12-13H2,1-3H3.
What are the key properties of [2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol?
[2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol has a molecular weight of 436.50 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol is sourced from PubChem (CID 10296735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).