4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine

C31H33F3N4S — CID 149104311

IUPAC4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
SMILESFC(F)(F)c1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3cc(-c4ccc5scnc5c4)ccn3)C2)cc1
InChIInChI=1S/C31H33F3N4S/c32-31(33,34)25-8-10-26(11-9-25)38-15-3-4-21(19-38)16-24-5-1-2-6-27(24)37-30-18-23(13-14-35-30)22-7-12-29-28(17-22)36-20-39-29/h7-14,17-18,20-21,24,27H,1-6,15-16,19H2,(H,35,37)/t21-,24+,27-/m1/s1
InChIKeyQVIWCADVPFVXSG-SSEPRJSISA-N
MW550.69 g/mol
LogP8.65
Rot. Bonds6

About 4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine

4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine (PubChem CID 149104311) has the molecular formula C31H33F3N4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
PubChem CID149104311
Molecular FormulaC31H33F3N4S
Molecular Weight550.69 g/mol
Exact Mass550.24
IUPAC Name4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
SMILESFC(F)(F)c1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3cc(-c4ccc5scnc5c4)ccn3)C2)cc1
InChIInChI=1S/C31H33F3N4S/c32-31(33,34)25-8-10-26(11-9-25)38-15-3-4-21(19-38)16-24-5-1-2-6-27(24)37-30-18-23(13-14-35-30)22-7-12-29-28(17-22)36-20-39-29/h7-14,17-18,20-21,24,27H,1-6,15-16,19H2,(H,35,37)/t21-,24+,27-/m1/s1
InChIKeyQVIWCADVPFVXSG-SSEPRJSISA-N
XLogP8.65
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?
The IUPAC name of 4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine (CID 149104311) is 4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?
The canonical SMILES for 4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine is FC(F)(F)c1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3cc(-c4ccc5scnc5c4)ccn3)C2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?
The InChIKey is QVIWCADVPFVXSG-SSEPRJSISA-N. The full InChI is InChI=1S/C31H33F3N4S/c32-31(33,34)25-8-10-26(11-9-25)38-15-3-4-21(19-38)16-24-5-1-2-6-27(24)37-30-18-23(13-14-35-30)22-7-12-29-28(17-22)36-20-39-29/h7-14,17-18,20-21,24,27H,1-6,15-16,19H2,(H,35,37)/t21-,24+,27-/m1/s1.
What are the key properties of 4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?
4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine has a molecular weight of 550.69 g/mol, XLogP of 8.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-5-yl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine is sourced from PubChem (CID 149104311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).