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

C26H31F6N5O2 — CID 87406267

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

2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal (PubChem CID 87406267) has the molecular formula C26H31F6N5O2 and a molecular weight of 559.56 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5R,7S)-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-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal
• PubChem CID: 87406267
• Molecular Formula: C26H31F6N5O2
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.24
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5R,7S)-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)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1
• InChI: InChI=1S/C26H31F6N5O2/c1-14(2)35-23(19(12-38)16-9-17(25(27,28)29)11-18(10-16)26(30,31)32)36-4-6-37(7-5-36)24-21-15(3)8-20(39)22(21)33-13-34-24/h9-15,19-20,23,35,39H,4-8H2,1-3H3/t15-,19?,20+,23?/m1/s1
• InChIKey: RATFPIIUANKJLJ-ZASBGIJVSA-N
• XLogP: 4.48
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5R,7S)-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-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal (CID 87406267) is 2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5R,7S)-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-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5R,7S)-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-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5R,7S)-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)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1.

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

The InChIKey is RATFPIIUANKJLJ-ZASBGIJVSA-N. The full InChI is InChI=1S/C26H31F6N5O2/c1-14(2)35-23(19(12-38)16-9-17(25(27,28)29)11-18(10-16)26(30,31)32)36-4-6-37(7-5-36)24-21-15(3)8-20(39)22(21)33-13-34-24/h9-15,19-20,23,35,39H,4-8H2,1-3H3/t15-,19?,20+,23?/m1/s1.

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

2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5R,7S)-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 559.56 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5R,7S)-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 87406267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).