(2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide

C28H31ClF3N7O3 — CID 158985276

About (2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide

(2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide (PubChem CID 158985276) has the molecular formula C28H31ClF3N7O3 and a molecular weight of 606.05 g/mol. Its IUPAC name is (2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide
• PubChem CID: 158985276
• Molecular Formula: C28H31ClF3N7O3
• Molecular Weight: 606.05 g/mol
• Exact Mass: 605.21
• IUPAC Name: (2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide
• SMILES: C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(F)(F)F)cc4)cc3Cl)n[nH]2)CC1
• InChI: InChI=1S/C28H31ClF3N7O3/c1-16(36-27(33)34)26(41)35-14-25(40)39-10-8-18(9-11-39)23-13-24(38-37-23)21-7-6-20(12-22(21)29)42-15-17-2-4-19(5-3-17)28(30,31)32/h2-7,12-13,16,18H,8-11,14-15H2,1H3,(H,35,41)(H,37,38)(H4,33,34,36)/t16-/m1/s1
• InChIKey: JPMOPHQOPDGVAD-MRXNPFEDSA-N
• XLogP: 3.81
• TPSA: 151.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.05
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide?

The IUPAC name of (2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide (CID 158985276) is (2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide.

What is the SMILES notation for (2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide?

The canonical SMILES for (2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide is C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(F)(F)F)cc4)cc3Cl)n[nH]2)CC1.

What is the InChIKey of (2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide?

The InChIKey is JPMOPHQOPDGVAD-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H31ClF3N7O3/c1-16(36-27(33)34)26(41)35-14-25(40)39-10-8-18(9-11-39)23-13-24(38-37-23)21-7-6-20(12-22(21)29)42-15-17-2-4-19(5-3-17)28(30,31)32/h2-7,12-13,16,18H,8-11,14-15H2,1H3,(H,35,41)(H,37,38)(H4,33,34,36)/t16-/m1/s1.

What are the key properties of (2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide?

(2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide has a molecular weight of 606.05 g/mol, XLogP of 3.81, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide is sourced from PubChem (CID 158985276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).