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

C31H39F2N3O — CID 59599107

IUPAC1-[[1-(3-tert-butylphenyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESCC(C)(C)c1cccc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCC(Nc3ccccn3)CC2)c1
InChIInChI=1S/C31H39F2N3O/c1-30(2,3)23-7-6-8-24(19-23)31(14-12-27(13-15-31)36-29-9-4-5-16-34-29)35-21-28(37)11-10-22-17-25(32)20-26(33)18-22/h4-9,16-20,27-28,35,37H,10-15,21H2,1-3H3,(H,34,36)
InChIKeyLXCFWYNCFZJQIA-UHFFFAOYSA-N
MW507.67 g/mol
LogP6.49
Rot. Bonds9

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

1-[[1-(3-tert-butylphenyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (PubChem CID 59599107) has the molecular formula C31H39F2N3O and a molecular weight of 507.67 g/mol. Its IUPAC name is 1-[[1-(3-tert-butylphenyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.

Molecular Properties

Compound Name1-[[1-(3-tert-butylphenyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
PubChem CID59599107
Molecular FormulaC31H39F2N3O
Molecular Weight507.67 g/mol
Exact Mass507.31
IUPAC Name1-[[1-(3-tert-butylphenyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESCC(C)(C)c1cccc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCC(Nc3ccccn3)CC2)c1
InChIInChI=1S/C31H39F2N3O/c1-30(2,3)23-7-6-8-24(19-23)31(14-12-27(13-15-31)36-29-9-4-5-16-34-29)35-21-28(37)11-10-22-17-25(32)20-26(33)18-22/h4-9,16-20,27-28,35,37H,10-15,21H2,1-3H3,(H,34,36)
InChIKeyLXCFWYNCFZJQIA-UHFFFAOYSA-N
XLogP6.49
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-tert-butylphenyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The IUPAC name of 1-[[1-(3-tert-butylphenyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (CID 59599107) is 1-[[1-(3-tert-butylphenyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.
What is the SMILES notation for 1-[[1-(3-tert-butylphenyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The canonical SMILES for 1-[[1-(3-tert-butylphenyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is CC(C)(C)c1cccc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCC(Nc3ccccn3)CC2)c1.
What is the InChIKey of 1-[[1-(3-tert-butylphenyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The InChIKey is LXCFWYNCFZJQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N3O/c1-30(2,3)23-7-6-8-24(19-23)31(14-12-27(13-15-31)36-29-9-4-5-16-34-29)35-21-28(37)11-10-22-17-25(32)20-26(33)18-22/h4-9,16-20,27-28,35,37H,10-15,21H2,1-3H3,(H,34,36).
What are the key properties of 1-[[1-(3-tert-butylphenyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
1-[[1-(3-tert-butylphenyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol has a molecular weight of 507.67 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-tert-butylphenyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is sourced from PubChem (CID 59599107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).