(2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate

C22H19F4N5O3S — CID 89497347

IUPAC(2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
SMILESCc1ncc(OC(=O)NC2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cn3)CC2)s1
InChIInChI=1S/C22H19F4N5O3S/c1-12-27-11-18(35-12)34-20(33)31-21(6-7-21)19(32)29-9-14-3-4-15(10-28-14)30-17-5-2-13(23)8-16(17)22(24,25)26/h2-5,8,10-11,30H,6-7,9H2,1H3,(H,29,32)(H,31,33)
InChIKeyVVLQUIRGFBCUSQ-UHFFFAOYSA-N
MW509.49 g/mol
LogP4.69
Rot. Bonds7

About (2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate

(2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate (PubChem CID 89497347) has the molecular formula C22H19F4N5O3S and a molecular weight of 509.49 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
PubChem CID89497347
Molecular FormulaC22H19F4N5O3S
Molecular Weight509.49 g/mol
Exact Mass509.11
IUPAC Name(2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
SMILESCc1ncc(OC(=O)NC2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cn3)CC2)s1
InChIInChI=1S/C22H19F4N5O3S/c1-12-27-11-18(35-12)34-20(33)31-21(6-7-21)19(32)29-9-14-3-4-15(10-28-14)30-17-5-2-13(23)8-16(17)22(24,25)26/h2-5,8,10-11,30H,6-7,9H2,1H3,(H,29,32)(H,31,33)
InChIKeyVVLQUIRGFBCUSQ-UHFFFAOYSA-N
XLogP4.69
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
The IUPAC name of (2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate (CID 89497347) is (2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for (2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
The canonical SMILES for (2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate is Cc1ncc(OC(=O)NC2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cn3)CC2)s1.
What is the InChIKey of (2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
The InChIKey is VVLQUIRGFBCUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O3S/c1-12-27-11-18(35-12)34-20(33)31-21(6-7-21)19(32)29-9-14-3-4-15(10-28-14)30-17-5-2-13(23)8-16(17)22(24,25)26/h2-5,8,10-11,30H,6-7,9H2,1H3,(H,29,32)(H,31,33).
What are the key properties of (2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
(2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate has a molecular weight of 509.49 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 89497347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).