(3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid

C27H36F2N2O3S — CID 178133521

IUPAC(3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)C[C@@H](C(C)(C)C)CN(Cc2cnc(-c3cc(C4CC4)ccc3OC(F)F)s2)C1
InChIInChI=1S/C27H36F2N2O3S/c1-5-10-27(24(32)33)12-19(26(2,3)4)14-31(16-27)15-20-13-30-23(35-20)21-11-18(17-6-7-17)8-9-22(21)34-25(28)29/h8-9,11,13,17,19,25H,5-7,10,12,14-16H2,1-4H3,(H,32,33)/t19-,27-/m1/s1
InChIKeyYCLKSKWIIDHJKC-XHCCPWGMSA-N
MW506.66 g/mol
LogP7.03
Rot. Bonds9

About (3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid

(3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 178133521) has the molecular formula C27H36F2N2O3S and a molecular weight of 506.66 g/mol. Its IUPAC name is (3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID178133521
Molecular FormulaC27H36F2N2O3S
Molecular Weight506.66 g/mol
Exact Mass506.24
IUPAC Name(3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)C[C@@H](C(C)(C)C)CN(Cc2cnc(-c3cc(C4CC4)ccc3OC(F)F)s2)C1
InChIInChI=1S/C27H36F2N2O3S/c1-5-10-27(24(32)33)12-19(26(2,3)4)14-31(16-27)15-20-13-30-23(35-20)21-11-18(17-6-7-17)8-9-22(21)34-25(28)29/h8-9,11,13,17,19,25H,5-7,10,12,14-16H2,1-4H3,(H,32,33)/t19-,27-/m1/s1
InChIKeyYCLKSKWIIDHJKC-XHCCPWGMSA-N
XLogP7.03
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid (CID 178133521) is (3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)C[C@@H](C(C)(C)C)CN(Cc2cnc(-c3cc(C4CC4)ccc3OC(F)F)s2)C1.
What is the InChIKey of (3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is YCLKSKWIIDHJKC-XHCCPWGMSA-N. The full InChI is InChI=1S/C27H36F2N2O3S/c1-5-10-27(24(32)33)12-19(26(2,3)4)14-31(16-27)15-20-13-30-23(35-20)21-11-18(17-6-7-17)8-9-22(21)34-25(28)29/h8-9,11,13,17,19,25H,5-7,10,12,14-16H2,1-4H3,(H,32,33)/t19-,27-/m1/s1.
What are the key properties of (3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
(3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 506.66 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-tert-butyl-1-[[2-[5-cyclopropyl-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 178133521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).