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

C26H31F4N5O3 — CID 66618013

IUPAC3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@H](O)c2ncnc(N3CCN(C(=O)C(CNCC4CC4)c4ccc(OC(F)(F)F)c(F)c4)CC3)c21
InChIInChI=1S/C26H31F4N5O3/c1-15-10-20(36)23-22(15)24(33-14-32-23)34-6-8-35(9-7-34)25(37)18(13-31-12-16-2-3-16)17-4-5-21(19(27)11-17)38-26(28,29)30/h4-5,11,14-16,18,20,31,36H,2-3,6-10,12-13H2,1H3/t15-,18?,20+/m1/s1
InChIKeyZLQWIDSPRZYJTH-BIYUGTDDSA-N
MW537.56 g/mol
LogP3.49
Rot. Bonds8

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

3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 66618013) has the molecular formula C26H31F4N5O3 and a molecular weight of 537.56 g/mol. Its IUPAC name is 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7S)-7-hydroxy-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-(trifluoromethoxy)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID66618013
Molecular FormulaC26H31F4N5O3
Molecular Weight537.56 g/mol
Exact Mass537.24
IUPAC Name3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@H](O)c2ncnc(N3CCN(C(=O)C(CNCC4CC4)c4ccc(OC(F)(F)F)c(F)c4)CC3)c21
InChIInChI=1S/C26H31F4N5O3/c1-15-10-20(36)23-22(15)24(33-14-32-23)34-6-8-35(9-7-34)25(37)18(13-31-12-16-2-3-16)17-4-5-21(19(27)11-17)38-26(28,29)30/h4-5,11,14-16,18,20,31,36H,2-3,6-10,12-13H2,1H3/t15-,18?,20+/m1/s1
InChIKeyZLQWIDSPRZYJTH-BIYUGTDDSA-N
XLogP3.49
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7S)-7-hydroxy-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-(trifluoromethoxy)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 66618013) is 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7S)-7-hydroxy-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-(trifluoromethoxy)phenyl]-1-[4-[(5R,7S)-7-hydroxy-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-(trifluoromethoxy)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is C[C@@H]1C[C@H](O)c2ncnc(N3CCN(C(=O)C(CNCC4CC4)c4ccc(OC(F)(F)F)c(F)c4)CC3)c21.
What is the InChIKey of 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is ZLQWIDSPRZYJTH-BIYUGTDDSA-N. The full InChI is InChI=1S/C26H31F4N5O3/c1-15-10-20(36)23-22(15)24(33-14-32-23)34-6-8-35(9-7-34)25(37)18(13-31-12-16-2-3-16)17-4-5-21(19(27)11-17)38-26(28,29)30/h4-5,11,14-16,18,20,31,36H,2-3,6-10,12-13H2,1H3/t15-,18?,20+/m1/s1.
What are the key properties of 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 537.56 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 66618013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).