(1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol

C24H31F3N2O4 — CID 130369491

IUPAC(1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESCOc1ccc(OCCC(O)N[C@H](CN2CCCC2)[C@H](O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H31F3N2O4/c1-32-19-8-10-20(11-9-19)33-15-12-22(30)28-21(16-29-13-2-3-14-29)23(31)17-4-6-18(7-5-17)24(25,26)27/h4-11,21-23,28,30-31H,2-3,12-16H2,1H3/t21-,22?,23-/m1/s1
InChIKeyKYSNPYGHBSMACB-OJVMETQDSA-N
MW468.52 g/mol
LogP3.59
Rot. Bonds11

About (1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol

(1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 130369491) has the molecular formula C24H31F3N2O4 and a molecular weight of 468.52 g/mol. Its IUPAC name is (1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID130369491
Molecular FormulaC24H31F3N2O4
Molecular Weight468.52 g/mol
Exact Mass468.22
IUPAC Name(1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESCOc1ccc(OCCC(O)N[C@H](CN2CCCC2)[C@H](O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H31F3N2O4/c1-32-19-8-10-20(11-9-19)33-15-12-22(30)28-21(16-29-13-2-3-14-29)23(31)17-4-6-18(7-5-17)24(25,26)27/h4-11,21-23,28,30-31H,2-3,12-16H2,1H3/t21-,22?,23-/m1/s1
InChIKeyKYSNPYGHBSMACB-OJVMETQDSA-N
XLogP3.59
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid
CID 68513118
N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 90159878
(1S,2S)-2-amino-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 11652165
N-[(1R,2R)-1-hydroxy-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide;2,2,2-trifluoroacetic acid
CID 169431433
N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59531004
N-[(1R,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59530862
N-[1-hydroxy-3-pyrrolidin-1-yl-1-[4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]propan-2-yl]-6-(4-methoxycyclohexa-1,3-dien-1-yl)-6-oxohexanamide
CID 91523537
2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 117244530
2-(azepan-1-yl)-1-(4-methoxyphenyl)ethanol
CID 54944635
(2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol
CID 122579136
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59531065
1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol
CID 59060032

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of (1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol (CID 130369491) is (1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for (1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for (1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol is COc1ccc(OCCC(O)N[C@H](CN2CCCC2)[C@H](O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is KYSNPYGHBSMACB-OJVMETQDSA-N. The full InChI is InChI=1S/C24H31F3N2O4/c1-32-19-8-10-20(11-9-19)33-15-12-22(30)28-21(16-29-13-2-3-14-29)23(31)17-4-6-18(7-5-17)24(25,26)27/h4-11,21-23,28,30-31H,2-3,12-16H2,1H3/t21-,22?,23-/m1/s1.
What are the key properties of (1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol?
(1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 468.52 g/mol, XLogP of 3.59, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 130369491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).