2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal

C38H46F6N4O5 — CID 170757180

IUPAC2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal
SMILESCC(C)(C=O)C(F)(F)F.CN1CC2(C1)CN(C(=O)C1=CN(Cc3ccc(F)cc3)NC1)CC2COCc1cccc(C2CCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C33H39F3N4O4.C5H7F3O/c1-38-19-32(20-38)21-39(30(41)25-13-37-40(15-25)14-22-5-7-27(34)8-6-22)16-26(32)18-44-17-24-3-2-4-28(29(24)31(42)43)23-9-11-33(35,36)12-10-23;1-4(2,3-9)5(6,7)8/h2-8,15,23,26,37H,9-14,16-21H2,1H3,(H,42,43);3H,1-2H3
InChIKeyGKLGCRMQOWDDIS-UHFFFAOYSA-N
MW752.80 g/mol
LogP6.40
Rot. Bonds10

About 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal

2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal (PubChem CID 170757180) has the molecular formula C38H46F6N4O5 and a molecular weight of 752.80 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal
PubChem CID170757180
Molecular FormulaC38H46F6N4O5
Molecular Weight752.80 g/mol
Exact Mass752.34
IUPAC Name2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal
SMILESCC(C)(C=O)C(F)(F)F.CN1CC2(C1)CN(C(=O)C1=CN(Cc3ccc(F)cc3)NC1)CC2COCc1cccc(C2CCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C33H39F3N4O4.C5H7F3O/c1-38-19-32(20-38)21-39(30(41)25-13-37-40(15-25)14-22-5-7-27(34)8-6-22)16-26(32)18-44-17-24-3-2-4-28(29(24)31(42)43)23-9-11-33(35,36)12-10-23;1-4(2,3-9)5(6,7)8/h2-8,15,23,26,37H,9-14,16-21H2,1H3,(H,42,43);3H,1-2H3
InChIKeyGKLGCRMQOWDDIS-UHFFFAOYSA-N
XLogP6.40
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.80
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal (CID 170757180) is 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal is CC(C)(C=O)C(F)(F)F.CN1CC2(C1)CN(C(=O)C1=CN(Cc3ccc(F)cc3)NC1)CC2COCc1cccc(C2CCC(F)(F)CC2)c1C(=O)O.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal?
The InChIKey is GKLGCRMQOWDDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N4O4.C5H7F3O/c1-38-19-32(20-38)21-39(30(41)25-13-37-40(15-25)14-22-5-7-27(34)8-6-22)16-26(32)18-44-17-24-3-2-4-28(29(24)31(42)43)23-9-11-33(35,36)12-10-23;1-4(2,3-9)5(6,7)8/h2-8,15,23,26,37H,9-14,16-21H2,1H3,(H,42,43);3H,1-2H3.
What are the key properties of 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal?
2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal has a molecular weight of 752.80 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid;3,3,3-trifluoro-2,2-dimethylpropanal is sourced from PubChem (CID 170757180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).