[4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

C32H29F6N5O4S — CID 90447386

IUPAC[4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESC=C(C)N(/C=C1\N(C)C(C)C1(F)F)c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H29F6N5O4S/c1-18(2)42(16-30-31(34,35)19(3)41(30)4)26-11-8-21(22-12-25(33)24(17-44)29(14-22)48(5,45)46)13-27(26)43-28(15-39-40-43)20-6-9-23(10-7-20)47-32(36,37)38/h6-16,19,44H,1,17H2,2-5H3/b30-16-
InChIKeyYTFNZMXZFDCLFL-UHBFCERESA-N
MW693.67 g/mol
LogP6.69
Rot. Bonds9

About [4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

[4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (PubChem CID 90447386) has the molecular formula C32H29F6N5O4S and a molecular weight of 693.67 g/mol. Its IUPAC name is [4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.

Molecular Properties

Compound Name[4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
PubChem CID90447386
Molecular FormulaC32H29F6N5O4S
Molecular Weight693.67 g/mol
Exact Mass693.18
IUPAC Name[4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESC=C(C)N(/C=C1\N(C)C(C)C1(F)F)c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H29F6N5O4S/c1-18(2)42(16-30-31(34,35)19(3)41(30)4)26-11-8-21(22-12-25(33)24(17-44)29(14-22)48(5,45)46)13-27(26)43-28(15-39-40-43)20-6-9-23(10-7-20)47-32(36,37)38/h6-16,19,44H,1,17H2,2-5H3/b30-16-
InChIKeyYTFNZMXZFDCLFL-UHBFCERESA-N
XLogP6.69
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.67
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[4-(5-chloro-2,4-dimethylimidazol-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 122627682
1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one
CID 147210496
[2-fluoro-6-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]phenyl]methanol
CID 90447381
[4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
CID 122627760
[2-fluoro-4-[3-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
CID 90447200
[4-[3-[5-[3-chloro-4-(trifluoromethoxy)phenyl]triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 122616859
[4-[3-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 90447333
[4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
CID 122616816
N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide
CID 122599727
1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
CID 122616936
[2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
CID 90447548
2,2-difluoro-2-[15-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-10-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,9,10-tetraza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,4,7(11),8,13,15-heptaen-8-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 123850871

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The IUPAC name of [4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (CID 90447386) is [4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.
What is the SMILES notation for [4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The canonical SMILES for [4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is C=C(C)N(/C=C1\N(C)C(C)C1(F)F)c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The InChIKey is YTFNZMXZFDCLFL-UHBFCERESA-N. The full InChI is InChI=1S/C32H29F6N5O4S/c1-18(2)42(16-30-31(34,35)19(3)41(30)4)26-11-8-21(22-12-25(33)24(17-44)29(14-22)48(5,45)46)13-27(26)43-28(15-39-40-43)20-6-9-23(10-7-20)47-32(36,37)38/h6-16,19,44H,1,17H2,2-5H3/b30-16-.
What are the key properties of [4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
[4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol has a molecular weight of 693.67 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is sourced from PubChem (CID 90447386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).