cis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

C16H19F3N2O3S — CID 122066276

IUPACcis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCCC(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C16H19F3N2O3S/c1-15(2)10(11(15)14(23)24)13(22)21-5-3-4-8(6-21)12-20-9(7-25-12)16(17,18)19/h7-8,10-11H,3-6H2,1-2H3,(H,23,24)/t8?,10-,11+/m1/s1
InChIKeyWSWYHVJWNUVQEV-JROPRLTOSA-N
MW376.40 g/mol
LogP3.22
Rot. Bonds3

About cis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 122066276) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID122066276
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCCC(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C16H19F3N2O3S/c1-15(2)10(11(15)14(23)24)13(22)21-5-3-4-8(6-21)12-20-9(7-25-12)16(17,18)19/h7-8,10-11H,3-6H2,1-2H3,(H,23,24)/t8?,10-,11+/m1/s1
InChIKeyWSWYHVJWNUVQEV-JROPRLTOSA-N
XLogP3.22
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 122066276) is cis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCCC(c2nc(C(F)(F)F)cs2)C1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is WSWYHVJWNUVQEV-JROPRLTOSA-N. The full InChI is InChI=1S/C16H19F3N2O3S/c1-15(2)10(11(15)14(23)24)13(22)21-5-3-4-8(6-21)12-20-9(7-25-12)16(17,18)19/h7-8,10-11H,3-6H2,1-2H3,(H,23,24)/t8?,10-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 376.40 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).