2-[4-chloro-3-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal

C25H31ClF3N5O3 — CID 87405427

About 2-[4-chloro-3-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal

2-[4-chloro-3-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal (PubChem CID 87405427) has the molecular formula C25H31ClF3N5O3 and a molecular weight of 542.00 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal
• PubChem CID: 87405427
• Molecular Formula: C25H31ClF3N5O3
• Molecular Weight: 542.00 g/mol
• Exact Mass: 541.21
• IUPAC Name: 2-[4-chloro-3-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal
• SMILES: CC(C)NC(C(C=O)c1ccc(Cl)c(OC(F)(F)F)c1)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1
• InChI: InChI=1S/C25H31ClF3N5O3/c1-14(2)32-23(17(12-35)16-4-5-18(26)20(11-16)37-25(27,28)29)33-6-8-34(9-7-33)24-21-15(3)10-19(36)22(21)30-13-31-24/h4-5,11-15,17,19,23,32,36H,6-10H2,1-3H3/t15-,17?,19-,23?/m1/s1
• InChIKey: RRJDBTQDFVVVID-LOTLOJIRSA-N
• XLogP: 4.00
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.00
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal?

The IUPAC name of 2-[4-chloro-3-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal (CID 87405427) is 2-[4-chloro-3-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal.

What is the SMILES notation for 2-[4-chloro-3-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal?

The canonical SMILES for 2-[4-chloro-3-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal is CC(C)NC(C(C=O)c1ccc(Cl)c(OC(F)(F)F)c1)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1.

What is the InChIKey of 2-[4-chloro-3-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal?

The InChIKey is RRJDBTQDFVVVID-LOTLOJIRSA-N. The full InChI is InChI=1S/C25H31ClF3N5O3/c1-14(2)32-23(17(12-35)16-4-5-18(26)20(11-16)37-25(27,28)29)33-6-8-34(9-7-33)24-21-15(3)10-19(36)22(21)30-13-31-24/h4-5,11-15,17,19,23,32,36H,6-10H2,1-3H3/t15-,17?,19-,23?/m1/s1.

What are the key properties of 2-[4-chloro-3-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal?

2-[4-chloro-3-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal has a molecular weight of 542.00 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(trifluoromethoxy)phenyl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal is sourced from PubChem (CID 87405427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).