2-[4-fluoro-3-(trifluoromethyl)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

About 2-[4-fluoro-3-(trifluoromethyl)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-fluoro-3-(trifluoromethyl)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 87404811) has the molecular formula C25H31F4N5O2 and a molecular weight of 509.55 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)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-fluoro-3-(trifluoromethyl)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	87404811
Molecular Formula	C25H31F4N5O2
Molecular Weight	509.55 g/mol
Exact Mass	509.24
IUPAC Name	2-[4-fluoro-3-(trifluoromethyl)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(F)c(C(F)(F)F)c1)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1
InChI	InChI=1S/C25H31F4N5O2/c1-14(2)32-23(17(12-35)16-4-5-19(26)18(11-16)25(27,28)29)33-6-8-34(9-7-33)24-21-15(3)10-20(36)22(21)30-13-31-24/h4-5,11-15,17,20,23,32,36H,6-10H2,1-3H3/t15-,17?,20-,23?/m1/s1
InChIKey	YUDGBCNMOPNWKH-RSJSGOQKSA-N
XLogP	3.60
TPSA	81.59 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)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-fluoro-3-(trifluoromethyl)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 87404811) is 2-[4-fluoro-3-(trifluoromethyl)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-fluoro-3-(trifluoromethyl)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-fluoro-3-(trifluoromethyl)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(F)c(C(F)(F)F)c1)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1.

What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)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 YUDGBCNMOPNWKH-RSJSGOQKSA-N. The full InChI is InChI=1S/C25H31F4N5O2/c1-14(2)32-23(17(12-35)16-4-5-19(26)18(11-16)25(27,28)29)33-6-8-34(9-7-33)24-21-15(3)10-20(36)22(21)30-13-31-24/h4-5,11-15,17,20,23,32,36H,6-10H2,1-3H3/t15-,17?,20-,23?/m1/s1.

What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)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-fluoro-3-(trifluoromethyl)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 509.55 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-3-(trifluoromethyl)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 87404811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).