(2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol

C25H40ClF2NO2 — CID 143525052

IUPAC(2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](NC(O)CC1=CCC(F)C=C1)C(O)C1CCC(C2CCC(Cl)C(F)C2)CC1
InChIInChI=1S/C25H40ClF2NO2/c1-15(2)24(29-23(30)13-16-3-10-20(27)11-4-16)25(31)18-7-5-17(6-8-18)19-9-12-21(26)22(28)14-19/h3-4,10,15,17-25,29-31H,5-9,11-14H2,1-2H3/t17?,18?,19?,20?,21?,22?,23?,24-,25?/m1/s1
InChIKeyBTPJLFVJRSVLST-WFBIDLFLSA-N
MW460.05 g/mol
LogP5.45
Rot. Bonds8

About (2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol

(2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol (PubChem CID 143525052) has the molecular formula C25H40ClF2NO2 and a molecular weight of 460.05 g/mol. Its IUPAC name is (2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol
PubChem CID143525052
Molecular FormulaC25H40ClF2NO2
Molecular Weight460.05 g/mol
Exact Mass459.27
IUPAC Name(2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](NC(O)CC1=CCC(F)C=C1)C(O)C1CCC(C2CCC(Cl)C(F)C2)CC1
InChIInChI=1S/C25H40ClF2NO2/c1-15(2)24(29-23(30)13-16-3-10-20(27)11-4-16)25(31)18-7-5-17(6-8-18)19-9-12-21(26)22(28)14-19/h3-4,10,15,17-25,29-31H,5-9,11-14H2,1-2H3/t17?,18?,19?,20?,21?,22?,23?,24-,25?/m1/s1
InChIKeyBTPJLFVJRSVLST-WFBIDLFLSA-N
XLogP5.45
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.05
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (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) is (2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol is CC(C)[C@@H](NC(O)CC1=CCC(F)C=C1)C(O)C1CCC(C2CCC(Cl)C(F)C2)CC1.
What is the InChIKey of (2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol?
The InChIKey is BTPJLFVJRSVLST-WFBIDLFLSA-N. The full InChI is InChI=1S/C25H40ClF2NO2/c1-15(2)24(29-23(30)13-16-3-10-20(27)11-4-16)25(31)18-7-5-17(6-8-18)19-9-12-21(26)22(28)14-19/h3-4,10,15,17-25,29-31H,5-9,11-14H2,1-2H3/t17?,18?,19?,20?,21?,22?,23?,24-,25?/m1/s1.
What are the key properties of (2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol?
(2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol has a molecular weight of 460.05 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chloro-3-fluorocyclohexyl)cyclohexyl]-2-[[2-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxyethyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 143525052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).