N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C21H17F4N5O2S — CID 95070591

IUPACN-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1nnc([C@H]2CCCN2C(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C21H17F4N5O2S/c22-13-5-2-7-15(11-13)26-17(31)19-29-28-18(33-19)16-8-3-9-30(16)20(32)27-14-6-1-4-12(10-14)21(23,24)25/h1-2,4-7,10-11,16H,3,8-9H2,(H,26,31)(H,27,32)/t16-/m1/s1
InChIKeyODZLMNSZEYAUMZ-MRXNPFEDSA-N
MW479.46 g/mol
LogP5.32
Rot. Bonds4

About N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070591) has the molecular formula C21H17F4N5O2S and a molecular weight of 479.46 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070591
Molecular FormulaC21H17F4N5O2S
Molecular Weight479.46 g/mol
Exact Mass479.10
IUPAC NameN-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1nnc([C@H]2CCCN2C(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C21H17F4N5O2S/c22-13-5-2-7-15(11-13)26-17(31)19-29-28-18(33-19)16-8-3-9-30(16)20(32)27-14-6-1-4-12(10-14)21(23,24)25/h1-2,4-7,10-11,16H,3,8-9H2,(H,26,31)(H,27,32)/t16-/m1/s1
InChIKeyODZLMNSZEYAUMZ-MRXNPFEDSA-N
XLogP5.32
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-5-[(2R)-1-[(4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070543
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-[(3-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070977
5-[1-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072386
N-(3-fluorophenyl)-5-[(2R)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070595
ethyl 4-[[(2R)-2-[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
CID 95070561
N-(3-fluorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072160
5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072161
N-(3-fluorophenyl)-5-[1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072354
N-phenyl-5-[1-(phenylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072507
N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072148
N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070791
5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070885

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95070591) is N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc(F)c1)c1nnc([C@H]2CCCN2C(=O)Nc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ODZLMNSZEYAUMZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H17F4N5O2S/c22-13-5-2-7-15(11-13)26-17(31)19-29-28-18(33-19)16-8-3-9-30(16)20(32)27-14-6-1-4-12(10-14)21(23,24)25/h1-2,4-7,10-11,16H,3,8-9H2,(H,26,31)(H,27,32)/t16-/m1/s1.
What are the key properties of N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 479.46 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-[(2R)-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).