(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

C27H42ClF2NO2 — CID 162543110

IUPAC(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
SMILESCC(C)[C@@H](NC(O)CC1=CC(C(C)(F)F)CCC1)C(O)C1CCC(C2C=CC(Cl)=CC2)CC1
InChIInChI=1S/C27H42ClF2NO2/c1-17(2)25(31-24(32)16-18-5-4-6-22(15-18)27(3,29)30)26(33)21-9-7-19(8-10-21)20-11-13-23(28)14-12-20/h11,13-15,17,19-22,24-26,31-33H,4-10,12,16H2,1-3H3/t19?,20?,21?,22?,24?,25-,26?/m1/s1
InChIKeyIXYMXOMJXOFYHK-DYLGZDGTSA-N
MW486.09 g/mol
LogP6.56
Rot. Bonds9

About (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

(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 (PubChem CID 162543110) has the molecular formula C27H42ClF2NO2 and a molecular weight of 486.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162543110
Molecular FormulaC27H42ClF2NO2
Molecular Weight486.09 g/mol
Exact Mass485.29
IUPAC Name(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
SMILESCC(C)[C@@H](NC(O)CC1=CC(C(C)(F)F)CCC1)C(O)C1CCC(C2C=CC(Cl)=CC2)CC1
InChIInChI=1S/C27H42ClF2NO2/c1-17(2)25(31-24(32)16-18-5-4-6-22(15-18)27(3,29)30)26(33)21-9-7-19(8-10-21)20-11-13-23(28)14-12-20/h11,13-15,17,19-22,24-26,31-33H,4-10,12,16H2,1-3H3/t19?,20?,21?,22?,24?,25-,26?/m1/s1
InChIKeyIXYMXOMJXOFYHK-DYLGZDGTSA-N
XLogP6.56
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.09
LogP ≤ 56.56
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H](NC(O)CC1=CC(C(C)(F)F)CCC1)C(O)C1CCC(C2C=CC(Cl)=CC2)CC1.
What is the InChIKey of (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?
The InChIKey is IXYMXOMJXOFYHK-DYLGZDGTSA-N. The full InChI is InChI=1S/C27H42ClF2NO2/c1-17(2)25(31-24(32)16-18-5-4-6-22(15-18)27(3,29)30)26(33)21-9-7-19(8-10-21)20-11-13-23(28)14-12-20/h11,13-15,17,19-22,24-26,31-33H,4-10,12,16H2,1-3H3/t19?,20?,21?,22?,24?,25-,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.09 g/mol, XLogP of 6.56, 9 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-[3-(1,1-difluoroethyl)cyclohexen-1-yl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 162543110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).