1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate

C21H16F5N5O3S — CID 66616887

IUPAC1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
SMILESO=C(NC1(C(=O)NCc2ncc(Nc3c(F)cccc3C(F)(F)F)cc2F)CC1)Oc1cncs1
InChIInChI=1S/C21H16F5N5O3S/c22-13-3-1-2-12(21(24,25)26)17(13)30-11-6-14(23)15(28-7-11)8-29-18(32)20(4-5-20)31-19(33)34-16-9-27-10-35-16/h1-3,6-7,9-10,30H,4-5,8H2,(H,29,32)(H,31,33)
InChIKeyRURPUZSXKSEWBD-UHFFFAOYSA-N
MW513.45 g/mol
LogP4.52
Rot. Bonds7

About 1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate

1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate (PubChem CID 66616887) has the molecular formula C21H16F5N5O3S and a molecular weight of 513.45 g/mol. Its IUPAC name is 1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
PubChem CID66616887
Molecular FormulaC21H16F5N5O3S
Molecular Weight513.45 g/mol
Exact Mass513.09
IUPAC Name1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
SMILESO=C(NC1(C(=O)NCc2ncc(Nc3c(F)cccc3C(F)(F)F)cc2F)CC1)Oc1cncs1
InChIInChI=1S/C21H16F5N5O3S/c22-13-3-1-2-12(21(24,25)26)17(13)30-11-6-14(23)15(28-7-11)8-29-18(32)20(4-5-20)31-19(33)34-16-9-27-10-35-16/h1-3,6-7,9-10,30H,4-5,8H2,(H,29,32)(H,31,33)
InChIKeyRURPUZSXKSEWBD-UHFFFAOYSA-N
XLogP4.52
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
The IUPAC name of 1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate (CID 66616887) is 1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
The canonical SMILES for 1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate is O=C(NC1(C(=O)NCc2ncc(Nc3c(F)cccc3C(F)(F)F)cc2F)CC1)Oc1cncs1.
What is the InChIKey of 1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
The InChIKey is RURPUZSXKSEWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5O3S/c22-13-3-1-2-12(21(24,25)26)17(13)30-11-6-14(23)15(28-7-11)8-29-18(32)20(4-5-20)31-19(33)34-16-9-27-10-35-16/h1-3,6-7,9-10,30H,4-5,8H2,(H,29,32)(H,31,33).
What are the key properties of 1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate has a molecular weight of 513.45 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-yl N-[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 66616887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).