(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide

C23H27ClF3N5O2 — CID 31372423

IUPAC(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C23H27ClF3N5O2/c1-16(22(33)29-18-2-4-19(5-3-18)31-10-12-34-13-11-31)30-6-8-32(9-7-30)21-20(24)14-17(15-28-21)23(25,26)27/h2-5,14-16H,6-13H2,1H3,(H,29,33)/t16-/m1/s1
InChIKeyAXYBQTBLMOXOTF-MRXNPFEDSA-N
MW497.95 g/mol
LogP3.74
Rot. Bonds5

About (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide

(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 31372423) has the molecular formula C23H27ClF3N5O2 and a molecular weight of 497.95 g/mol. Its IUPAC name is (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID31372423
Molecular FormulaC23H27ClF3N5O2
Molecular Weight497.95 g/mol
Exact Mass497.18
IUPAC Name(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C23H27ClF3N5O2/c1-16(22(33)29-18-2-4-19(5-3-18)31-10-12-34-13-11-31)30-6-8-32(9-7-30)21-20(24)14-17(15-28-21)23(25,26)27/h2-5,14-16H,6-13H2,1H3,(H,29,33)/t16-/m1/s1
InChIKeyAXYBQTBLMOXOTF-MRXNPFEDSA-N
XLogP3.74
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide (CID 31372423) is (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide is C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is AXYBQTBLMOXOTF-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27ClF3N5O2/c1-16(22(33)29-18-2-4-19(5-3-18)31-10-12-34-13-11-31)30-6-8-32(9-7-30)21-20(24)14-17(15-28-21)23(25,26)27/h2-5,14-16H,6-13H2,1H3,(H,29,33)/t16-/m1/s1.
What are the key properties of (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide?
(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 497.95 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 31372423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).