3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol

C36H44F2N4O — CID 59598985

IUPAC3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESCC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)Nc3cnn(Cc4ccccc4)c3)CCCCC2)c1
InChIInChI=1S/C36H44F2N4O/c1-35(2,3)28-13-10-14-29(20-28)36(15-8-5-9-16-36)39-23-34(43)33(19-27-17-30(37)21-31(38)18-27)41-32-22-40-42(25-32)24-26-11-6-4-7-12-26/h4,6-7,10-14,17-18,20-22,25,33-34,39,41,43H,5,8-9,15-16,19,23-24H2,1-3H3
InChIKeyQDLXWYQYGLQHOO-UHFFFAOYSA-N
MW586.77 g/mol
LogP7.34
Rot. Bonds11

About 3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol

3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (PubChem CID 59598985) has the molecular formula C36H44F2N4O and a molecular weight of 586.77 g/mol. Its IUPAC name is 3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.

Molecular Properties

Compound Name3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
PubChem CID59598985
Molecular FormulaC36H44F2N4O
Molecular Weight586.77 g/mol
Exact Mass586.35
IUPAC Name3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESCC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)Nc3cnn(Cc4ccccc4)c3)CCCCC2)c1
InChIInChI=1S/C36H44F2N4O/c1-35(2,3)28-13-10-14-29(20-28)36(15-8-5-9-16-36)39-23-34(43)33(19-27-17-30(37)21-31(38)18-27)41-32-22-40-42(25-32)24-26-11-6-4-7-12-26/h4,6-7,10-14,17-18,20-22,25,33-34,39,41,43H,5,8-9,15-16,19,23-24H2,1-3H3
InChIKeyQDLXWYQYGLQHOO-UHFFFAOYSA-N
XLogP7.34
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The IUPAC name of 3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (CID 59598985) is 3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.
What is the SMILES notation for 3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The canonical SMILES for 3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is CC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)Nc3cnn(Cc4ccccc4)c3)CCCCC2)c1.
What is the InChIKey of 3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The InChIKey is QDLXWYQYGLQHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N4O/c1-35(2,3)28-13-10-14-29(20-28)36(15-8-5-9-16-36)39-23-34(43)33(19-27-17-30(37)21-31(38)18-27)41-32-22-40-42(25-32)24-26-11-6-4-7-12-26/h4,6-7,10-14,17-18,20-22,25,33-34,39,41,43H,5,8-9,15-16,19,23-24H2,1-3H3.
What are the key properties of 3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol has a molecular weight of 586.77 g/mol, XLogP of 7.34, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is sourced from PubChem (CID 59598985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).