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

C27H35F2N5O — CID 59599049

IUPAC1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(tetrazol-1-yl)butan-2-ol
SMILESCC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)n3cnnn3)CCCCC2)c1
InChIInChI=1S/C27H35F2N5O/c1-26(2,3)20-8-7-9-21(15-20)27(10-5-4-6-11-27)30-17-25(35)24(34-18-31-32-33-34)14-19-12-22(28)16-23(29)13-19/h7-9,12-13,15-16,18,24-25,30,35H,4-6,10-11,14,17H2,1-3H3
InChIKeyWOCBDODWCOWORD-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.84
Rot. Bonds8

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

1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(tetrazol-1-yl)butan-2-ol (PubChem CID 59599049) has the molecular formula C27H35F2N5O and a molecular weight of 483.61 g/mol. Its IUPAC name is 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(tetrazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(tetrazol-1-yl)butan-2-ol
PubChem CID59599049
Molecular FormulaC27H35F2N5O
Molecular Weight483.61 g/mol
Exact Mass483.28
IUPAC Name1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(tetrazol-1-yl)butan-2-ol
SMILESCC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)n3cnnn3)CCCCC2)c1
InChIInChI=1S/C27H35F2N5O/c1-26(2,3)20-8-7-9-21(15-20)27(10-5-4-6-11-27)30-17-25(35)24(34-18-31-32-33-34)14-19-12-22(28)16-23(29)13-19/h7-9,12-13,15-16,18,24-25,30,35H,4-6,10-11,14,17H2,1-3H3
InChIKeyWOCBDODWCOWORD-UHFFFAOYSA-N
XLogP4.84
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(tetrazol-1-yl)butan-2-ol?
The IUPAC name of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(tetrazol-1-yl)butan-2-ol (CID 59599049) is 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(tetrazol-1-yl)butan-2-ol.
What is the SMILES notation for 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(tetrazol-1-yl)butan-2-ol?
The canonical SMILES for 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(tetrazol-1-yl)butan-2-ol is CC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)n3cnnn3)CCCCC2)c1.
What is the InChIKey of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(tetrazol-1-yl)butan-2-ol?
The InChIKey is WOCBDODWCOWORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N5O/c1-26(2,3)20-8-7-9-21(15-20)27(10-5-4-6-11-27)30-17-25(35)24(34-18-31-32-33-34)14-19-12-22(28)16-23(29)13-19/h7-9,12-13,15-16,18,24-25,30,35H,4-6,10-11,14,17H2,1-3H3.
What are the key properties of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(tetrazol-1-yl)butan-2-ol?
1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(tetrazol-1-yl)butan-2-ol has a molecular weight of 483.61 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(tetrazol-1-yl)butan-2-ol is sourced from PubChem (CID 59599049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).