(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

C27H42ClF2NO2 — CID 162583457

IUPAC(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
SMILESC=CC(F)(F)[C@@H]1CCCC1CC(O)N[C@H](C(C)C)C(O)C1CCC(C2C=CC(Cl)=CC2)CC1
InChIInChI=1S/C27H42ClF2NO2/c1-4-27(29,30)23-7-5-6-21(23)16-24(32)31-25(17(2)3)26(33)20-10-8-18(9-11-20)19-12-14-22(28)15-13-19/h4,12,14-15,17-21,23-26,31-33H,1,5-11,13,16H2,2-3H3/t18?,19?,20?,21?,23-,24?,25-,26?/m1/s1
InChIKeyWCKXGLVOBHBXRD-XJOHSMNXSA-N
MW486.09 g/mol
LogP6.41
Rot. Bonds10

About (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

(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 (PubChem CID 162583457) 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-[(2R)-2-(1,1-difluoroprop-2-enyl)cyclopentyl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(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
PubChem CID162583457
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-[(2R)-2-(1,1-difluoroprop-2-enyl)cyclopentyl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol
SMILESC=CC(F)(F)[C@@H]1CCCC1CC(O)N[C@H](C(C)C)C(O)C1CCC(C2C=CC(Cl)=CC2)CC1
InChIInChI=1S/C27H42ClF2NO2/c1-4-27(29,30)23-7-5-6-21(23)16-24(32)31-25(17(2)3)26(33)20-10-8-18(9-11-20)19-12-14-22(28)15-13-19/h4,12,14-15,17-21,23-26,31-33H,1,5-11,13,16H2,2-3H3/t18?,19?,20?,21?,23-,24?,25-,26?/m1/s1
InChIKeyWCKXGLVOBHBXRD-XJOHSMNXSA-N
XLogP6.41
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.09
LogP ≤ 56.41
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-[(2R)-2-(1,1-difluoroprop-2-enyl)cyclopentyl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(F)(F)[C@@H]1CCCC1CC(O)N[C@H](C(C)C)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-[(2R)-2-(1,1-difluoroprop-2-enyl)cyclopentyl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol?
The InChIKey is WCKXGLVOBHBXRD-XJOHSMNXSA-N. The full InChI is InChI=1S/C27H42ClF2NO2/c1-4-27(29,30)23-7-5-6-21(23)16-24(32)31-25(17(2)3)26(33)20-10-8-18(9-11-20)19-12-14-22(28)15-13-19/h4,12,14-15,17-21,23-26,31-33H,1,5-11,13,16H2,2-3H3/t18?,19?,20?,21?,23-,24?,25-,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.09 g/mol, XLogP of 6.41, 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-[(2R)-2-(1,1-difluoroprop-2-enyl)cyclopentyl]-1-hydroxyethyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 162583457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).