(3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid

C25H30F5N3O3S — CID 178134372

IUPAC(3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)[C@H]1CN(Cc2cnc(-c3cc(C(F)(F)F)cnc3OC(F)F)s2)C[C@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C25H30F5N3O3S/c1-23(2,3)16-8-24(21(34)35,7-14-4-5-14)13-33(11-16)12-17-10-32-20(37-17)18-6-15(25(28,29)30)9-31-19(18)36-22(26)27/h6,9-10,14,16,22H,4-5,7-8,11-13H2,1-3H3,(H,34,35)/t16-,24-/m1/s1
InChIKeyPLIJVUNSTQPUEC-VOIUYBSRSA-N
MW547.59 g/mol
LogP6.56
Rot. Bonds8

About (3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid

(3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 178134372) has the molecular formula C25H30F5N3O3S and a molecular weight of 547.59 g/mol. Its IUPAC name is (3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
PubChem CID178134372
Molecular FormulaC25H30F5N3O3S
Molecular Weight547.59 g/mol
Exact Mass547.19
IUPAC Name(3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)[C@H]1CN(Cc2cnc(-c3cc(C(F)(F)F)cnc3OC(F)F)s2)C[C@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C25H30F5N3O3S/c1-23(2,3)16-8-24(21(34)35,7-14-4-5-14)13-33(11-16)12-17-10-32-20(37-17)18-6-15(25(28,29)30)9-31-19(18)36-22(26)27/h6,9-10,14,16,22H,4-5,7-8,11-13H2,1-3H3,(H,34,35)/t16-,24-/m1/s1
InChIKeyPLIJVUNSTQPUEC-VOIUYBSRSA-N
XLogP6.56
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid (CID 178134372) is (3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid is CC(C)(C)[C@H]1CN(Cc2cnc(-c3cc(C(F)(F)F)cnc3OC(F)F)s2)C[C@](CC2CC2)(C(=O)O)C1.
What is the InChIKey of (3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is PLIJVUNSTQPUEC-VOIUYBSRSA-N. The full InChI is InChI=1S/C25H30F5N3O3S/c1-23(2,3)16-8-24(21(34)35,7-14-4-5-14)13-33(11-16)12-17-10-32-20(37-17)18-6-15(25(28,29)30)9-31-19(18)36-22(26)27/h6,9-10,14,16,22H,4-5,7-8,11-13H2,1-3H3,(H,34,35)/t16-,24-/m1/s1.
What are the key properties of (3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 547.59 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-tert-butyl-3-(cyclopropylmethyl)-1-[[2-[2-(difluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 178134372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).