(4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol

C14H15F7N2O2 — CID 168761928

IUPAC(4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol
SMILESCO[C@@H]1C[C@H](n2nc(C(F)(F)F)c3c2CC(F)(F)[C@H]3O)CCC1(F)F
InChIInChI=1S/C14H15F7N2O2/c1-25-8-4-6(2-3-12(8,15)16)23-7-5-13(17,18)11(24)9(7)10(22-23)14(19,20)21/h6,8,11,24H,2-5H2,1H3/t6-,8-,11+/m1/s1
InChIKeyBNSZWZPTHHIUAN-HLEGCSNESA-N
MW376.27 g/mol
LogP3.50
Rot. Bonds2

About (4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol

(4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol (PubChem CID 168761928) has the molecular formula C14H15F7N2O2 and a molecular weight of 376.27 g/mol. Its IUPAC name is (4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol.

Molecular Properties

Compound Name(4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol
PubChem CID168761928
Molecular FormulaC14H15F7N2O2
Molecular Weight376.27 g/mol
Exact Mass376.10
IUPAC Name(4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol
SMILESCO[C@@H]1C[C@H](n2nc(C(F)(F)F)c3c2CC(F)(F)[C@H]3O)CCC1(F)F
InChIInChI=1S/C14H15F7N2O2/c1-25-8-4-6(2-3-12(8,15)16)23-7-5-13(17,18)11(24)9(7)10(22-23)14(19,20)21/h6,8,11,24H,2-5H2,1H3/t6-,8-,11+/m1/s1
InChIKeyBNSZWZPTHHIUAN-HLEGCSNESA-N
XLogP3.50
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol?
The IUPAC name of (4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol (CID 168761928) is (4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol.
What is the SMILES notation for (4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol?
The canonical SMILES for (4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol is CO[C@@H]1C[C@H](n2nc(C(F)(F)F)c3c2CC(F)(F)[C@H]3O)CCC1(F)F.
What is the InChIKey of (4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol?
The InChIKey is BNSZWZPTHHIUAN-HLEGCSNESA-N. The full InChI is InChI=1S/C14H15F7N2O2/c1-25-8-4-6(2-3-12(8,15)16)23-7-5-13(17,18)11(24)9(7)10(22-23)14(19,20)21/h6,8,11,24H,2-5H2,1H3/t6-,8-,11+/m1/s1.
What are the key properties of (4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol?
(4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol has a molecular weight of 376.27 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(1R,3R)-4,4-difluoro-3-methoxycyclohexyl]-5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[c]pyrazol-4-ol is sourced from PubChem (CID 168761928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).