(2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide

C26H26Cl2F3N5O — CID 143313549

About (2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide

(2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide (PubChem CID 143313549) has the molecular formula C26H26Cl2F3N5O and a molecular weight of 552.43 g/mol. Its IUPAC name is (2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide
• PubChem CID: 143313549
• Molecular Formula: C26H26Cl2F3N5O
• Molecular Weight: 552.43 g/mol
• Exact Mass: 551.15
• IUPAC Name: (2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide
• SMILES: CC(Cl)[C@H](C)C(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
• InChI: InChI=1S/C26H26Cl2F3N5O/c1-15(16(2)27)25(37)34-19-8-11-36(12-9-19)22-14-33-23(17-3-5-18(6-4-17)26(29,30)31)24(35-22)20-7-10-32-13-21(20)28/h3-7,10,13-16,19H,8-9,11-12H2,1-2H3,(H,34,37)/t15-,16?/m0/s1
• InChIKey: DLWSGGNAUGQTFY-VYRBHSGPSA-N
• XLogP: 6.23
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.43
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide?

The IUPAC name of (2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide (CID 143313549) is (2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide.

What is the SMILES notation for (2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide?

The canonical SMILES for (2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide is CC(Cl)[C@H](C)C(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1.

What is the InChIKey of (2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide?

The InChIKey is DLWSGGNAUGQTFY-VYRBHSGPSA-N. The full InChI is InChI=1S/C26H26Cl2F3N5O/c1-15(16(2)27)25(37)34-19-8-11-36(12-9-19)22-14-33-23(17-3-5-18(6-4-17)26(29,30)31)24(35-22)20-7-10-32-13-21(20)28/h3-7,10,13-16,19H,8-9,11-12H2,1-2H3,(H,34,37)/t15-,16?/m0/s1.

What are the key properties of (2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide?

(2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide has a molecular weight of 552.43 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide is sourced from PubChem (CID 143313549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).