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

C25H31ClF3N5O — CID 143607172

IUPAC(2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H31ClF3N5O/c1-15(2)30-13-18(17-5-6-20(26)19(12-17)25(27,28)29)24(35)34-10-8-33(9-11-34)23-22-16(3)4-7-21(22)31-14-32-23/h5-6,12,14-16,18,30H,4,7-11,13H2,1-3H3/t16-,18-/m1/s1
InChIKeyUHFJEXSGRMGZFR-SJLPKXTDSA-N
MW510.00 g/mol
LogP4.63
Rot. Bonds6

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

(2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 143607172) has the molecular formula C25H31ClF3N5O and a molecular weight of 510.00 g/mol. Its IUPAC name is (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID143607172
Molecular FormulaC25H31ClF3N5O
Molecular Weight510.00 g/mol
Exact Mass509.22
IUPAC Name(2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H31ClF3N5O/c1-15(2)30-13-18(17-5-6-20(26)19(12-17)25(27,28)29)24(35)34-10-8-33(9-11-34)23-22-16(3)4-7-21(22)31-14-32-23/h5-6,12,14-16,18,30H,4,7-11,13H2,1-3H3/t16-,18-/m1/s1
InChIKeyUHFJEXSGRMGZFR-SJLPKXTDSA-N
XLogP4.63
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.00
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 143607172) is (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is UHFJEXSGRMGZFR-SJLPKXTDSA-N. The full InChI is InChI=1S/C25H31ClF3N5O/c1-15(2)30-13-18(17-5-6-20(26)19(12-17)25(27,28)29)24(35)34-10-8-33(9-11-34)23-22-16(3)4-7-21(22)31-14-32-23/h5-6,12,14-16,18,30H,4,7-11,13H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
(2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 510.00 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 143607172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).