1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol

C30H41ClF3N3O3 — CID 155263024

IUPAC1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol
SMILESCN(C)C(O)c1ccc(N2CCC(CC3CCCN(C(O)C(O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C30H41ClF3N3O3/c1-35(2)27(38)25-11-10-24(20-26(25)31)36-16-12-22(13-17-36)19-21-7-6-15-37(18-14-21)28(39)29(40,30(32,33)34)23-8-4-3-5-9-23/h3-5,8-11,20-22,27-28,38-40H,6-7,12-19H2,1-2H3
InChIKeyNHHMDIZONOZYIO-UHFFFAOYSA-N
MW584.12 g/mol
LogP5.37
Rot. Bonds8

About 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol

1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol (PubChem CID 155263024) has the molecular formula C30H41ClF3N3O3 and a molecular weight of 584.12 g/mol. Its IUPAC name is 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol.

Molecular Properties

Compound Name1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol
PubChem CID155263024
Molecular FormulaC30H41ClF3N3O3
Molecular Weight584.12 g/mol
Exact Mass583.28
IUPAC Name1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol
SMILESCN(C)C(O)c1ccc(N2CCC(CC3CCCN(C(O)C(O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C30H41ClF3N3O3/c1-35(2)27(38)25-11-10-24(20-26(25)31)36-16-12-22(13-17-36)19-21-7-6-15-37(18-14-21)28(39)29(40,30(32,33)34)23-8-4-3-5-9-23/h3-5,8-11,20-22,27-28,38-40H,6-7,12-19H2,1-2H3
InChIKeyNHHMDIZONOZYIO-UHFFFAOYSA-N
XLogP5.37
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.12
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol?
The IUPAC name of 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol (CID 155263024) is 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol.
What is the SMILES notation for 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol?
The canonical SMILES for 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol is CN(C)C(O)c1ccc(N2CCC(CC3CCCN(C(O)C(O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl.
What is the InChIKey of 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol?
The InChIKey is NHHMDIZONOZYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClF3N3O3/c1-35(2)27(38)25-11-10-24(20-26(25)31)36-16-12-22(13-17-36)19-21-7-6-15-37(18-14-21)28(39)29(40,30(32,33)34)23-8-4-3-5-9-23/h3-5,8-11,20-22,27-28,38-40H,6-7,12-19H2,1-2H3.
What are the key properties of 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol?
1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol has a molecular weight of 584.12 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]azepan-1-yl]-3,3,3-trifluoro-2-phenylpropane-1,2-diol is sourced from PubChem (CID 155263024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).