trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid

C22H21ClFN3O3S — CID 87673431

IUPACtrans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H](Oc2cccc(Cl)c2F)CC1Cc1ncccc1Nc1nccs1
InChIInChI=1S/C22H21ClFN3O3S/c23-16-3-1-5-19(20(16)24)30-14-6-7-15(21(28)29)13(11-14)12-18-17(4-2-8-25-18)27-22-26-9-10-31-22/h1-5,8-10,13-15H,6-7,11-12H2,(H,26,27)(H,28,29)/t13?,14-,15-/m0/s1
InChIKeyMLHQXWIOUUTSEC-FGRDXJNISA-N
MW461.95 g/mol
LogP5.57
Rot. Bonds7

About trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid

trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 87673431) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
PubChem CID87673431
Molecular FormulaC22H21ClFN3O3S
Molecular Weight461.95 g/mol
Exact Mass461.10
IUPAC Nametrans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H](Oc2cccc(Cl)c2F)CC1Cc1ncccc1Nc1nccs1
InChIInChI=1S/C22H21ClFN3O3S/c23-16-3-1-5-19(20(16)24)30-14-6-7-15(21(28)29)13(11-14)12-18-17(4-2-8-25-18)27-22-26-9-10-31-22/h1-5,8-10,13-15H,6-7,11-12H2,(H,26,27)(H,28,29)/t13?,14-,15-/m0/s1
InChIKeyMLHQXWIOUUTSEC-FGRDXJNISA-N
XLogP5.57
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid (CID 87673431) is trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CC[C@H](Oc2cccc(Cl)c2F)CC1Cc1ncccc1Nc1nccs1.
What is the InChIKey of trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MLHQXWIOUUTSEC-FGRDXJNISA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c23-16-3-1-5-19(20(16)24)30-14-6-7-15(21(28)29)13(11-14)12-18-17(4-2-8-25-18)27-22-26-9-10-31-22/h1-5,8-10,13-15H,6-7,11-12H2,(H,26,27)(H,28,29)/t13?,14-,15-/m0/s1.
What are the key properties of trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 461.95 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-2-[[3-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87673431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).