1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol

C30H40F2N4O — CID 59599220

IUPAC1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol
SMILESCC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NCc3ccn[nH]3)CCCCC2)c1
InChIInChI=1S/C30H40F2N4O/c1-29(2,3)22-8-7-9-23(17-22)30(11-5-4-6-12-30)34-20-28(37)27(33-19-26-10-13-35-36-26)16-21-14-24(31)18-25(32)15-21/h7-10,13-15,17-18,27-28,33-34,37H,4-6,11-12,16,19-20H2,1-3H3,(H,35,36)
InChIKeyGPLISSQPFZDYRI-UHFFFAOYSA-N
MW510.67 g/mol
LogP5.50
Rot. Bonds10

About 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol

1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol (PubChem CID 59599220) has the molecular formula C30H40F2N4O and a molecular weight of 510.67 g/mol. Its IUPAC name is 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol.

Molecular Properties

Compound Name1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol
PubChem CID59599220
Molecular FormulaC30H40F2N4O
Molecular Weight510.67 g/mol
Exact Mass510.32
IUPAC Name1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol
SMILESCC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NCc3ccn[nH]3)CCCCC2)c1
InChIInChI=1S/C30H40F2N4O/c1-29(2,3)22-8-7-9-23(17-22)30(11-5-4-6-12-30)34-20-28(37)27(33-19-26-10-13-35-36-26)16-21-14-24(31)18-25(32)15-21/h7-10,13-15,17-18,27-28,33-34,37H,4-6,11-12,16,19-20H2,1-3H3,(H,35,36)
InChIKeyGPLISSQPFZDYRI-UHFFFAOYSA-N
XLogP5.50
TPSA72.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol?
The IUPAC name of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol (CID 59599220) is 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol.
What is the SMILES notation for 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol?
The canonical SMILES for 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol is CC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NCc3ccn[nH]3)CCCCC2)c1.
What is the InChIKey of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol?
The InChIKey is GPLISSQPFZDYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N4O/c1-29(2,3)22-8-7-9-23(17-22)30(11-5-4-6-12-30)34-20-28(37)27(33-19-26-10-13-35-36-26)16-21-14-24(31)18-25(32)15-21/h7-10,13-15,17-18,27-28,33-34,37H,4-6,11-12,16,19-20H2,1-3H3,(H,35,36).
What are the key properties of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol?
1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol has a molecular weight of 510.67 g/mol, XLogP of 5.50, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol is sourced from PubChem (CID 59599220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).