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

C27H37F2NO2 — CID 70333011

IUPAC(2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESCC(C)(C)c1cccc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCC(CO)CC2)c1
InChIInChI=1S/C27H37F2NO2/c1-26(2,3)21-5-4-6-22(15-21)27(11-9-19(18-31)10-12-27)30-17-25(32)8-7-20-13-23(28)16-24(29)14-20/h4-6,13-16,19,25,30-32H,7-12,17-18H2,1-3H3/t19?,25-,27?/m0/s1
InChIKeyOPPUOBJNCGEODT-ZUQPMPHSSA-N
MW445.59 g/mol
LogP5.22
Rot. Bonds8

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

(2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (PubChem CID 70333011) has the molecular formula C27H37F2NO2 and a molecular weight of 445.59 g/mol. Its IUPAC name is (2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
PubChem CID70333011
Molecular FormulaC27H37F2NO2
Molecular Weight445.59 g/mol
Exact Mass445.28
IUPAC Name(2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESCC(C)(C)c1cccc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCC(CO)CC2)c1
InChIInChI=1S/C27H37F2NO2/c1-26(2,3)21-5-4-6-22(15-21)27(11-9-19(18-31)10-12-27)30-17-25(32)8-7-20-13-23(28)16-24(29)14-20/h4-6,13-16,19,25,30-32H,7-12,17-18H2,1-3H3/t19?,25-,27?/m0/s1
InChIKeyOPPUOBJNCGEODT-ZUQPMPHSSA-N
XLogP5.22
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol with MolForge

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Related Compounds

4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
CID 70333093
dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate
CID 87451120
1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride
CID 161498021
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
N-[(2S,3S)-4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 87872559
N-[4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11466225
1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol
CID 11590669
3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane
CID 162116347
methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate
CID 11432747
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(methanesulfonamido)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591377
N-[4-[[1-(3-tert-butylphenyl)-4-(methoxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11443763
[4-(3-tert-butylphenyl)-4-methylcyclohexyl]methanol
CID 143107506

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The IUPAC name of (2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (CID 70333011) is (2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.
What is the SMILES notation for (2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The canonical SMILES for (2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is CC(C)(C)c1cccc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCC(CO)CC2)c1.
What is the InChIKey of (2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The InChIKey is OPPUOBJNCGEODT-ZUQPMPHSSA-N. The full InChI is InChI=1S/C27H37F2NO2/c1-26(2,3)21-5-4-6-22(15-21)27(11-9-19(18-31)10-12-27)30-17-25(32)8-7-20-13-23(28)16-24(29)14-20/h4-6,13-16,19,25,30-32H,7-12,17-18H2,1-3H3/t19?,25-,27?/m0/s1.
What are the key properties of (2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
(2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol has a molecular weight of 445.59 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is sourced from PubChem (CID 70333011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).