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

C26H34F3N5O2 — CID 87405792

IUPAC3-(tert-butylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propanal
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(NC(C)(C)C)C(C=O)c4ccc(C(F)(F)F)cc4)CC3)c21
InChIInChI=1S/C26H34F3N5O2/c1-16-13-20(36)22-21(16)24(31-15-30-22)34-11-9-33(10-12-34)23(32-25(2,3)4)19(14-35)17-5-7-18(8-6-17)26(27,28)29/h5-8,14-16,19-20,23,32,36H,9-13H2,1-4H3/t16-,19?,20-,23?/m1/s1
InChIKeyLVHPCEROECGHRW-HDRIZMEMSA-N
MW505.59 g/mol
LogP3.85
Rot. Bonds6

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

3-(tert-butylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propanal (PubChem CID 87405792) has the molecular formula C26H34F3N5O2 and a molecular weight of 505.59 g/mol. Its IUPAC name is 3-(tert-butylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propanal.

Molecular Properties

Compound Name3-(tert-butylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propanal
PubChem CID87405792
Molecular FormulaC26H34F3N5O2
Molecular Weight505.59 g/mol
Exact Mass505.27
IUPAC Name3-(tert-butylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propanal
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(NC(C)(C)C)C(C=O)c4ccc(C(F)(F)F)cc4)CC3)c21
InChIInChI=1S/C26H34F3N5O2/c1-16-13-20(36)22-21(16)24(31-15-30-22)34-11-9-33(10-12-34)23(32-25(2,3)4)19(14-35)17-5-7-18(8-6-17)26(27,28)29/h5-8,14-16,19-20,23,32,36H,9-13H2,1-4H3/t16-,19?,20-,23?/m1/s1
InChIKeyLVHPCEROECGHRW-HDRIZMEMSA-N
XLogP3.85
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propanal?
The IUPAC name of 3-(tert-butylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propanal (CID 87405792) is 3-(tert-butylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propanal.
What is the SMILES notation for 3-(tert-butylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propanal?
The canonical SMILES for 3-(tert-butylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propanal is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(NC(C)(C)C)C(C=O)c4ccc(C(F)(F)F)cc4)CC3)c21.
What is the InChIKey of 3-(tert-butylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propanal?
The InChIKey is LVHPCEROECGHRW-HDRIZMEMSA-N. The full InChI is InChI=1S/C26H34F3N5O2/c1-16-13-20(36)22-21(16)24(31-15-30-22)34-11-9-33(10-12-34)23(32-25(2,3)4)19(14-35)17-5-7-18(8-6-17)26(27,28)29/h5-8,14-16,19-20,23,32,36H,9-13H2,1-4H3/t16-,19?,20-,23?/m1/s1.
What are the key properties of 3-(tert-butylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propanal?
3-(tert-butylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propanal has a molecular weight of 505.59 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propanal is sourced from PubChem (CID 87405792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).