tert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate

C32H43F3N4O5S — CID 170953137

IUPACtert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCc1cc(S(=O)(=O)C2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(C2CCC(C)(O)CC2)n1
InChIInChI=1S/C32H43F3N4O5S/c1-20-16-22(45(42,43)23-17-31(18-23)12-14-39(15-13-31)28(40)44-29(2,3)4)6-7-25(20)37-27-36-19-24(32(33,34)35)26(38-27)21-8-10-30(5,41)11-9-21/h6-7,16,19,21,23,41H,8-15,17-18H2,1-5H3,(H,36,37,38)
InChIKeyRFVKECRLDPYJQS-UHFFFAOYSA-N
MW652.78 g/mol
LogP6.91
Rot. Bonds5

About tert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 170953137) has the molecular formula C32H43F3N4O5S and a molecular weight of 652.78 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID170953137
Molecular FormulaC32H43F3N4O5S
Molecular Weight652.78 g/mol
Exact Mass652.29
IUPAC Nametert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCc1cc(S(=O)(=O)C2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(C2CCC(C)(O)CC2)n1
InChIInChI=1S/C32H43F3N4O5S/c1-20-16-22(45(42,43)23-17-31(18-23)12-14-39(15-13-31)28(40)44-29(2,3)4)6-7-25(20)37-27-36-19-24(32(33,34)35)26(38-27)21-8-10-30(5,41)11-9-21/h6-7,16,19,21,23,41H,8-15,17-18H2,1-5H3,(H,36,37,38)
InChIKeyRFVKECRLDPYJQS-UHFFFAOYSA-N
XLogP6.91
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate (CID 170953137) is tert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate is Cc1cc(S(=O)(=O)C2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(C2CCC(C)(O)CC2)n1.
What is the InChIKey of tert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is RFVKECRLDPYJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N4O5S/c1-20-16-22(45(42,43)23-17-31(18-23)12-14-39(15-13-31)28(40)44-29(2,3)4)6-7-25(20)37-27-36-19-24(32(33,34)35)26(38-27)21-8-10-30(5,41)11-9-21/h6-7,16,19,21,23,41H,8-15,17-18H2,1-5H3,(H,36,37,38).
What are the key properties of tert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 652.78 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 170953137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).