(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol

C28H42ClF2NO2 — CID 143524680

IUPAC(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol
SMILESC=CC(F)(F)[C@H]1C=C(CC(O)N[C@H](C(C)C)C(O)C2CCC(C3C=CC(Cl)=CC3)CC2)CCC1
InChIInChI=1S/C28H42ClF2NO2/c1-4-28(30,31)23-7-5-6-19(16-23)17-25(33)32-26(18(2)3)27(34)22-10-8-20(9-11-22)21-12-14-24(29)15-13-21/h4,12,14-16,18,20-23,25-27,32-34H,1,5-11,13,17H2,2-3H3/t20?,21?,22?,23-,25?,26-,27?/m1/s1
InChIKeyCZNORVWVYOYZDT-DTENKEPSSA-N
MW498.10 g/mol
LogP6.72
Rot. Bonds10

About (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol (PubChem CID 143524680) has the molecular formula C28H42ClF2NO2 and a molecular weight of 498.10 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol
PubChem CID143524680
Molecular FormulaC28H42ClF2NO2
Molecular Weight498.10 g/mol
Exact Mass497.29
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol
SMILESC=CC(F)(F)[C@H]1C=C(CC(O)N[C@H](C(C)C)C(O)C2CCC(C3C=CC(Cl)=CC3)CC2)CCC1
InChIInChI=1S/C28H42ClF2NO2/c1-4-28(30,31)23-7-5-6-19(16-23)17-25(33)32-26(18(2)3)27(34)22-10-8-20(9-11-22)21-12-14-24(29)15-13-21/h4,12,14-16,18,20-23,25-27,32-34H,1,5-11,13,17H2,2-3H3/t20?,21?,22?,23-,25?,26-,27?/m1/s1
InChIKeyCZNORVWVYOYZDT-DTENKEPSSA-N
XLogP6.72
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.10
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol with MolForge

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Related Compounds

(2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol
CID 143525052
(2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)cyclohexyl]-2-[[2-(4-fluorocyclohexen-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol
CID 164111338
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[3-(1,1-difluoroethyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol
CID 162543110
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(2R)-2-(1,1-difluoroprop-2-enyl)cyclopentyl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol
CID 162583457
(2S)-2-[[[5-cyclohexyl-3-[(E)-pent-2-en-3-yl]cyclohex-3-en-1-yl]-hydroxymethyl]amino]propan-1-ol
CID 70235430
(3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol
CID 143524979

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol (CID 143524680) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol is C=CC(F)(F)[C@H]1C=C(CC(O)N[C@H](C(C)C)C(O)C2CCC(C3C=CC(Cl)=CC3)CC2)CCC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol?
The InChIKey is CZNORVWVYOYZDT-DTENKEPSSA-N. The full InChI is InChI=1S/C28H42ClF2NO2/c1-4-28(30,31)23-7-5-6-19(16-23)17-25(33)32-26(18(2)3)27(34)22-10-8-20(9-11-22)21-12-14-24(29)15-13-21/h4,12,14-16,18,20-23,25-27,32-34H,1,5-11,13,17H2,2-3H3/t20?,21?,22?,23-,25?,26-,27?/m1/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol?
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol has a molecular weight of 498.10 g/mol, XLogP of 6.72, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2-[[2-[(3R)-3-(1,1-difluoroprop-2-enyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 143524680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).