(5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane

C18H26F3N3S — CID 168907043

IUPAC(5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane
SMILESCn1nc(C(F)(F)F)cc1C1CCC(N2CC[C@@]3(CCSC3)C2)CC1
InChIInChI=1S/C18H26F3N3S/c1-23-15(10-16(22-23)18(19,20)21)13-2-4-14(5-3-13)24-8-6-17(11-24)7-9-25-12-17/h10,13-14H,2-9,11-12H2,1H3/t13?,14?,17-/m1/s1
InChIKeyPDPVRSLNVYDLDF-MQBCKMQZSA-N
MW373.49 g/mol
LogP4.29
Rot. Bonds2

About (5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane

(5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane (PubChem CID 168907043) has the molecular formula C18H26F3N3S and a molecular weight of 373.49 g/mol. Its IUPAC name is (5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane
PubChem CID168907043
Molecular FormulaC18H26F3N3S
Molecular Weight373.49 g/mol
Exact Mass373.18
IUPAC Name(5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane
SMILESCn1nc(C(F)(F)F)cc1C1CCC(N2CC[C@@]3(CCSC3)C2)CC1
InChIInChI=1S/C18H26F3N3S/c1-23-15(10-16(22-23)18(19,20)21)13-2-4-14(5-3-13)24-8-6-17(11-24)7-9-25-12-17/h10,13-14H,2-9,11-12H2,1H3/t13?,14?,17-/m1/s1
InChIKeyPDPVRSLNVYDLDF-MQBCKMQZSA-N
XLogP4.29
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907011
7-[4-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907122
4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168907313
1-methyl-5-(1-methylpyrrolidin-3-yl)-3-(trifluoromethyl)pyrazole
CID 116861980
7-cyclohexyl-2-thia-7-azaspiro[3.4]octane;1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 168906945
7-[4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
CID 168907178
8-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-8-azaspiro[3.5]nonane
CID 168907245
7-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
CID 168907336
7-[4-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-7-azaspiro[3.4]octane
CID 168907261
ethane;propane;7-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2-thia-7-azaspiro[3.4]octane
CID 168907006
7-[4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907149
1-methyl-5-pyrrolidin-2-yl-3-(trifluoromethyl)pyrazole
CID 83391956

Frequently Asked Questions

What is the IUPAC name of (5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane?
The IUPAC name of (5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane (CID 168907043) is (5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane.
What is the SMILES notation for (5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane?
The canonical SMILES for (5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane is Cn1nc(C(F)(F)F)cc1C1CCC(N2CC[C@@]3(CCSC3)C2)CC1.
What is the InChIKey of (5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane?
The InChIKey is PDPVRSLNVYDLDF-MQBCKMQZSA-N. The full InChI is InChI=1S/C18H26F3N3S/c1-23-15(10-16(22-23)18(19,20)21)13-2-4-14(5-3-13)24-8-6-17(11-24)7-9-25-12-17/h10,13-14H,2-9,11-12H2,1H3/t13?,14?,17-/m1/s1.
What are the key properties of (5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane?
(5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane has a molecular weight of 373.49 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane is sourced from PubChem (CID 168907043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).