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

C27H35F4N5O2 — CID 58191078

IUPAC(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one
SMILESCCC(C)(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C27H35F4N5O2/c1-5-26(3,4)34-14-18(17-6-7-19(20(28)13-17)27(29,30)31)25(38)36-10-8-35(9-11-36)24-22-16(2)12-21(37)23(22)32-15-33-24/h6-7,13,15-16,18,21,34,37H,5,8-12,14H2,1-4H3/t16-,18-,21-/m1/s1
InChIKeyYEAOBPOPGZCETD-HGHGUNKESA-N
MW537.60 g/mol
LogP4.39
Rot. Bonds7

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

(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one (PubChem CID 58191078) has the molecular formula C27H35F4N5O2 and a molecular weight of 537.60 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one
PubChem CID58191078
Molecular FormulaC27H35F4N5O2
Molecular Weight537.60 g/mol
Exact Mass537.27
IUPAC Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one
SMILESCCC(C)(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C27H35F4N5O2/c1-5-26(3,4)34-14-18(17-6-7-19(20(28)13-17)27(29,30)31)25(38)36-10-8-35(9-11-36)24-22-16(2)12-21(37)23(22)32-15-33-24/h6-7,13,15-16,18,21,34,37H,5,8-12,14H2,1-4H3/t16-,18-,21-/m1/s1
InChIKeyYEAOBPOPGZCETD-HGHGUNKESA-N
XLogP4.39
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one (CID 58191078) is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one is CCC(C)(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one?
The InChIKey is YEAOBPOPGZCETD-HGHGUNKESA-N. The full InChI is InChI=1S/C27H35F4N5O2/c1-5-26(3,4)34-14-18(17-6-7-19(20(28)13-17)27(29,30)31)25(38)36-10-8-35(9-11-36)24-22-16(2)12-21(37)23(22)32-15-33-24/h6-7,13,15-16,18,21,34,37H,5,8-12,14H2,1-4H3/t16-,18-,21-/m1/s1.
What are the key properties of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one?
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one has a molecular weight of 537.60 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one is sourced from PubChem (CID 58191078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).