4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one

C27H33F2N5O2 — CID 59733728

IUPAC4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one
SMILESCC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)n3cnnn3)CCC(=O)CC2)c1
InChIInChI=1S/C27H33F2N5O2/c1-26(2,3)19-5-4-6-20(14-19)27(9-7-23(35)8-10-27)30-16-25(36)24(34-17-31-32-33-34)13-18-11-21(28)15-22(29)12-18/h4-6,11-12,14-15,17,24-25,30,36H,7-10,13,16H2,1-3H3
InChIKeyUMQWVHHGSDHRKU-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.02
Rot. Bonds8

About 4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one

4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one (PubChem CID 59733728) has the molecular formula C27H33F2N5O2 and a molecular weight of 497.59 g/mol. Its IUPAC name is 4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one
PubChem CID59733728
Molecular FormulaC27H33F2N5O2
Molecular Weight497.59 g/mol
Exact Mass497.26
IUPAC Name4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one
SMILESCC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)n3cnnn3)CCC(=O)CC2)c1
InChIInChI=1S/C27H33F2N5O2/c1-26(2,3)19-5-4-6-20(14-19)27(9-7-23(35)8-10-27)30-16-25(36)24(34-17-31-32-33-34)13-18-11-21(28)15-22(29)12-18/h4-6,11-12,14-15,17,24-25,30,36H,7-10,13,16H2,1-3H3
InChIKeyUMQWVHHGSDHRKU-UHFFFAOYSA-N
XLogP4.02
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one?
The IUPAC name of 4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one (CID 59733728) is 4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one.
What is the SMILES notation for 4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one?
The canonical SMILES for 4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one is CC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)n3cnnn3)CCC(=O)CC2)c1.
What is the InChIKey of 4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one?
The InChIKey is UMQWVHHGSDHRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O2/c1-26(2,3)19-5-4-6-20(14-19)27(9-7-23(35)8-10-27)30-16-25(36)24(34-17-31-32-33-34)13-18-11-21(28)15-22(29)12-18/h4-6,11-12,14-15,17,24-25,30,36H,7-10,13,16H2,1-3H3.
What are the key properties of 4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one?
4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one has a molecular weight of 497.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylphenyl)-4-[[4-(3,5-difluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)butyl]amino]cyclohexan-1-one is sourced from PubChem (CID 59733728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).