3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C26H31F4N5O — CID 162564103

IUPAC3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)C(CNCC4CC4)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIInChI=1S/C26H31F4N5O/c1-16-2-7-22-23(16)24(33-15-32-22)34-8-10-35(11-9-34)25(36)19(14-31-13-17-3-4-17)18-5-6-20(21(27)12-18)26(28,29)30/h5-6,12,15-17,19,31H,2-4,7-11,13-14H2,1H3/t16-,19?/m1/s1
InChIKeyVLNCRKLLIDREKL-VTBWFHPJSA-N
MW505.56 g/mol
LogP4.12
Rot. Bonds7

About 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 162564103) has the molecular formula C26H31F4N5O and a molecular weight of 505.56 g/mol. Its IUPAC name is 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID162564103
Molecular FormulaC26H31F4N5O
Molecular Weight505.56 g/mol
Exact Mass505.25
IUPAC Name3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)C(CNCC4CC4)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIInChI=1S/C26H31F4N5O/c1-16-2-7-22-23(16)24(33-15-32-22)34-8-10-35(11-9-34)25(36)19(14-31-13-17-3-4-17)18-5-6-20(21(27)12-18)26(28,29)30/h5-6,12,15-17,19,31H,2-4,7-11,13-14H2,1H3/t16-,19?/m1/s1
InChIKeyVLNCRKLLIDREKL-VTBWFHPJSA-N
XLogP4.12
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 162564103) is 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is C[C@@H]1CCc2ncnc(N3CCN(C(=O)C(CNCC4CC4)c4ccc(C(F)(F)F)c(F)c4)CC3)c21.
What is the InChIKey of 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is VLNCRKLLIDREKL-VTBWFHPJSA-N. The full InChI is InChI=1S/C26H31F4N5O/c1-16-2-7-22-23(16)24(33-15-32-22)34-8-10-35(11-9-34)25(36)19(14-31-13-17-3-4-17)18-5-6-20(21(27)12-18)26(28,29)30/h5-6,12,15-17,19,31H,2-4,7-11,13-14H2,1H3/t16-,19?/m1/s1.
What are the key properties of 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 505.56 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 162564103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).