(2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one

C19H26ClF3N4O2 — CID 25407982

IUPAC(2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@H](C)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@H](C)O1
InChIInChI=1S/C19H26ClF3N4O2/c1-12-10-27(11-13(2)29-12)18(28)14(3)25-4-6-26(7-5-25)17-16(20)8-15(9-24-17)19(21,22)23/h8-9,12-14H,4-7,10-11H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeySTSYDKZAZRNIJR-MJBXVCDLSA-N
MW434.89 g/mol
LogP2.90
Rot. Bonds3

About (2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one

(2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 25407982) has the molecular formula C19H26ClF3N4O2 and a molecular weight of 434.89 g/mol. Its IUPAC name is (2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
PubChem CID25407982
Molecular FormulaC19H26ClF3N4O2
Molecular Weight434.89 g/mol
Exact Mass434.17
IUPAC Name(2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@H](C)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@H](C)O1
InChIInChI=1S/C19H26ClF3N4O2/c1-12-10-27(11-13(2)29-12)18(28)14(3)25-4-6-26(7-5-25)17-16(20)8-15(9-24-17)19(21,22)23/h8-9,12-14H,4-7,10-11H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeySTSYDKZAZRNIJR-MJBXVCDLSA-N
XLogP2.90
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 8908325
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 55430660
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 46560870
2-[4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]propanamide
CID 86955164
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
CID 46697427
N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 4968239
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46560926
(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 31372423
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 17394355
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile
CID 60641606
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 24506854

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of (2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one (CID 25407982) is (2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for (2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one is C[C@@H]1CN(C(=O)[C@H](C)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@H](C)O1.
What is the InChIKey of (2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The InChIKey is STSYDKZAZRNIJR-MJBXVCDLSA-N. The full InChI is InChI=1S/C19H26ClF3N4O2/c1-12-10-27(11-13(2)29-12)18(28)14(3)25-4-6-26(7-5-25)17-16(20)8-15(9-24-17)19(21,22)23/h8-9,12-14H,4-7,10-11H2,1-3H3/t12-,13+,14-/m0/s1.
What are the key properties of (2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
(2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 434.89 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 25407982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).