[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride

C29H36Cl3F6N3O4 — CID 87848277

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOCC1CC(OC)CN1CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)c(O)c2)C1.Cl.Cl
InChIInChI=1S/C29H34ClF6N3O4.2ClH/c1-42-17-23-14-24(43-2)16-38(23)7-5-37-6-8-39(22(15-37)9-18-3-4-25(30)26(40)10-18)27(41)19-11-20(28(31,32)33)13-21(12-19)29(34,35)36;;/h3-4,10-13,22-24,40H,5-9,14-17H2,1-2H3;2*1H/t22-,23?,24?;;/m1../s1
InChIKeyRKEVYNILGRJONZ-YTCAVZFKSA-N
MW710.97 g/mol
LogP6.03
Rot. Bonds9

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 87848277) has the molecular formula C29H36Cl3F6N3O4 and a molecular weight of 710.97 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID87848277
Molecular FormulaC29H36Cl3F6N3O4
Molecular Weight710.97 g/mol
Exact Mass709.17
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOCC1CC(OC)CN1CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)c(O)c2)C1.Cl.Cl
InChIInChI=1S/C29H34ClF6N3O4.2ClH/c1-42-17-23-14-24(43-2)16-38(23)7-5-37-6-8-39(22(15-37)9-18-3-4-25(30)26(40)10-18)27(41)19-11-20(28(31,32)33)13-21(12-19)29(34,35)36;;/h3-4,10-13,22-24,40H,5-9,14-17H2,1-2H3;2*1H/t22-,23?,24?;;/m1../s1
InChIKeyRKEVYNILGRJONZ-YTCAVZFKSA-N
XLogP6.03
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.97
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride (CID 87848277) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride is COCC1CC(OC)CN1CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)c(O)c2)C1.Cl.Cl.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is RKEVYNILGRJONZ-YTCAVZFKSA-N. The full InChI is InChI=1S/C29H34ClF6N3O4.2ClH/c1-42-17-23-14-24(43-2)16-38(23)7-5-37-6-8-39(22(15-37)9-18-3-4-25(30)26(40)10-18)27(41)19-11-20(28(31,32)33)13-21(12-19)29(34,35)36;;/h3-4,10-13,22-24,40H,5-9,14-17H2,1-2H3;2*1H/t22-,23?,24?;;/m1../s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 710.97 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 87848277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).