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

C30H39F2N3O — CID 59599217

IUPAC1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)butan-2-ol
SMILESCn1cc(C(Cc2cc(F)cc(F)c2)C(O)CNC2(c3cccc(C(C)(C)C)c3)CCCCC2)cn1
InChIInChI=1S/C30H39F2N3O/c1-29(2,3)23-9-8-10-24(16-23)30(11-6-5-7-12-30)33-19-28(36)27(22-18-34-35(4)20-22)15-21-13-25(31)17-26(32)14-21/h8-10,13-14,16-18,20,27-28,33,36H,5-7,11-12,15,19H2,1-4H3
InChIKeyFLIABVRCPDKSJB-UHFFFAOYSA-N
MW495.66 g/mol
LogP6.13
Rot. Bonds8

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

1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)butan-2-ol (PubChem CID 59599217) has the molecular formula C30H39F2N3O and a molecular weight of 495.66 g/mol. Its IUPAC name is 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)butan-2-ol.

Molecular Properties

Compound Name1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)butan-2-ol
PubChem CID59599217
Molecular FormulaC30H39F2N3O
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Name1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)butan-2-ol
SMILESCn1cc(C(Cc2cc(F)cc(F)c2)C(O)CNC2(c3cccc(C(C)(C)C)c3)CCCCC2)cn1
InChIInChI=1S/C30H39F2N3O/c1-29(2,3)23-9-8-10-24(16-23)30(11-6-5-7-12-30)33-19-28(36)27(22-18-34-35(4)20-22)15-21-13-25(31)17-26(32)14-21/h8-10,13-14,16-18,20,27-28,33,36H,5-7,11-12,15,19H2,1-4H3
InChIKeyFLIABVRCPDKSJB-UHFFFAOYSA-N
XLogP6.13
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(1-neopentyl-1H-pyrazol-4-yl)cyclohexylamino)butan-2-yl)acetamide
CID 52944049
N-((2S,3R)-4-(1-(1-tert-butyl-1H-pyrazol-4-yl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52945191
(3S*,4S*)-4-(4-fluorophenyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol
CID 50954910
(3S*,4S*)-4-(4-fluorophenyl)-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-3-ol
CID 50961344
[(1R,4S)-4-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]cyclopent-2-en-1-yl]methanol
CID 86787511
[(1S)-1-[(1-propan-2-ylpyrazol-4-yl)methylamino]-3,4-dihydro-2H-naphthalen-1-yl]methanol
CID 125141383
N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 11497577
N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-propylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11555511
N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide
CID 11584902
1-[5-(3-tert-butyl-phenyl)-2-methyl-4,5,6,7-tetrahydro-2H-indazol-5-ylamino]-4-(3,5-difluoro-phenyl)-butan-2-ol
CID 11590854
N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11642496
N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11684726

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)butan-2-ol?
The IUPAC name of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)butan-2-ol (CID 59599217) is 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)butan-2-ol.
What is the SMILES notation for 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)butan-2-ol?
The canonical SMILES for 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)butan-2-ol is Cn1cc(C(Cc2cc(F)cc(F)c2)C(O)CNC2(c3cccc(C(C)(C)C)c3)CCCCC2)cn1.
What is the InChIKey of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)butan-2-ol?
The InChIKey is FLIABVRCPDKSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N3O/c1-29(2,3)23-9-8-10-24(16-23)30(11-6-5-7-12-30)33-19-28(36)27(22-18-34-35(4)20-22)15-21-13-25(31)17-26(32)14-21/h8-10,13-14,16-18,20,27-28,33,36H,5-7,11-12,15,19H2,1-4H3.
What are the key properties of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)butan-2-ol?
1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)butan-2-ol has a molecular weight of 495.66 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 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-(1-methylpyrazol-4-yl)butan-2-ol is sourced from PubChem (CID 59599217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).