carbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide

C32H21F8NOS — CID 161400094

IUPACcarbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide
SMILESC#CCc1cc(F)cc([C@](Cc2ccccc2)(NC(=S)c2ccc(F)c(C(F)(F)F)c2)c2ccc(F)cc2)c1.O=C(F)F
InChIInChI=1S/C31H21F6NS.CF2O/c1-2-6-21-15-24(18-26(33)16-21)30(19-20-7-4-3-5-8-20,23-10-12-25(32)13-11-23)38-29(39)22-9-14-28(34)27(17-22)31(35,36)37;2-1(3)4/h1,3-5,7-18H,6,19H2,(H,38,39);/t30-;/m1./s1
InChIKeyVUCVVRVMEGCEFT-VNUFCWELSA-N
MW619.58 g/mol
LogP8.80
Rot. Bonds7

About carbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide

carbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide (PubChem CID 161400094) has the molecular formula C32H21F8NOS and a molecular weight of 619.58 g/mol. Its IUPAC name is carbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Namecarbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide
PubChem CID161400094
Molecular FormulaC32H21F8NOS
Molecular Weight619.58 g/mol
Exact Mass619.12
IUPAC Namecarbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide
SMILESC#CCc1cc(F)cc([C@](Cc2ccccc2)(NC(=S)c2ccc(F)c(C(F)(F)F)c2)c2ccc(F)cc2)c1.O=C(F)F
InChIInChI=1S/C31H21F6NS.CF2O/c1-2-6-21-15-24(18-26(33)16-21)30(19-20-7-4-3-5-8-20,23-10-12-25(32)13-11-23)38-29(39)22-9-14-28(34)27(17-22)31(35,36)37;2-1(3)4/h1,3-5,7-18H,6,19H2,(H,38,39);/t30-;/m1./s1
InChIKeyVUCVVRVMEGCEFT-VNUFCWELSA-N
XLogP8.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.58
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide
CID 162553611
1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine
CID 74065137
N-[(1S)-2-(4-ethynylphenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 59541240
1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropyl)phenyl]-2-phenylethyl]-3-prop-2-ynylurea
CID 58897863
1-[(1R)-1-(3-acetyl-5-fluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
CID 23582736
4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 74065243
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58920855
N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 23582867
4,4,4-trifluoro-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]butanamide
CID 59459271
1-[(2R)-2-(3-acetyl-5-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea
CID 162604508
N-[(1R)-1-[4-(aminomethyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1R)-1-(4-cyanophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;methanol
CID 162170801
1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1-prop-2-ynylcyclopropyl)urea
CID 89018953

Frequently Asked Questions

What is the IUPAC name of carbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of carbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide (CID 161400094) is carbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for carbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for carbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide is C#CCc1cc(F)cc([C@](Cc2ccccc2)(NC(=S)c2ccc(F)c(C(F)(F)F)c2)c2ccc(F)cc2)c1.O=C(F)F.
What is the InChIKey of carbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is VUCVVRVMEGCEFT-VNUFCWELSA-N. The full InChI is InChI=1S/C31H21F6NS.CF2O/c1-2-6-21-15-24(18-26(33)16-21)30(19-20-7-4-3-5-8-20,23-10-12-25(32)13-11-23)38-29(39)22-9-14-28(34)27(17-22)31(35,36)37;2-1(3)4/h1,3-5,7-18H,6,19H2,(H,38,39);/t30-;/m1./s1.
What are the key properties of carbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide?
carbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 619.58 g/mol, XLogP of 8.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 161400094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).