[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone

C28H32ClF6N3O4 — CID 87825380

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone
SMILESCO[C@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(Cl)c(O)c3)C2)C[C@@H]1OC
InChIInChI=1S/C28H32ClF6N3O4/c1-41-24-15-37(16-25(24)42-2)6-5-36-7-8-38(21(14-36)9-17-3-4-22(29)23(39)10-17)26(40)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h3-4,10-13,21,24-25,39H,5-9,14-16H2,1-2H3/t21-,24+,25+/m1/s1
InChIKeyNHOWVULQYLTPQW-ZODMCCGTSA-N
MW624.02 g/mol
LogP4.80
Rot. Bonds8

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone (PubChem CID 87825380) has the molecular formula C28H32ClF6N3O4 and a molecular weight of 624.02 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone
PubChem CID87825380
Molecular FormulaC28H32ClF6N3O4
Molecular Weight624.02 g/mol
Exact Mass623.20
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone
SMILESCO[C@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(Cl)c(O)c3)C2)C[C@@H]1OC
InChIInChI=1S/C28H32ClF6N3O4/c1-41-24-15-37(16-25(24)42-2)6-5-36-7-8-38(21(14-36)9-17-3-4-22(29)23(39)10-17)26(40)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h3-4,10-13,21,24-25,39H,5-9,14-16H2,1-2H3/t21-,24+,25+/m1/s1
InChIKeyNHOWVULQYLTPQW-ZODMCCGTSA-N
XLogP4.80
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.02
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone with MolForge

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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-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone (CID 87825380) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone is CO[C@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(Cl)c(O)c3)C2)C[C@@H]1OC.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone?
The InChIKey is NHOWVULQYLTPQW-ZODMCCGTSA-N. The full InChI is InChI=1S/C28H32ClF6N3O4/c1-41-24-15-37(16-25(24)42-2)6-5-36-7-8-38(21(14-36)9-17-3-4-22(29)23(39)10-17)26(40)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h3-4,10-13,21,24-25,39H,5-9,14-16H2,1-2H3/t21-,24+,25+/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone has a molecular weight of 624.02 g/mol, XLogP of 4.80, 8 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-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87825380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).