(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

C25H35F4N5O2 — CID 136624644

IUPAC(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILES[H]/N=C(/C1=C(NC)[C@@H](O)C[C@H]1C)N1CCN(C(=O)[C@H](CNC(C)C)c2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C25H35F4N5O2/c1-14(2)32-13-17(16-5-6-18(19(26)12-16)25(27,28)29)24(36)34-9-7-33(8-10-34)23(30)21-15(3)11-20(35)22(21)31-4/h5-6,12,14-15,17,20,30-32,35H,7-11,13H2,1-4H3/b30-23-/t15-,17-,20+/m1/s1
InChIKeyUGKCPYINYIOGED-LZMWYZOSSA-N
MW513.58 g/mol
LogP2.92
Rot. Bonds7

About (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 136624644) has the molecular formula C25H35F4N5O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID136624644
Molecular FormulaC25H35F4N5O2
Molecular Weight513.58 g/mol
Exact Mass513.27
IUPAC Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILES[H]/N=C(/C1=C(NC)[C@@H](O)C[C@H]1C)N1CCN(C(=O)[C@H](CNC(C)C)c2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C25H35F4N5O2/c1-14(2)32-13-17(16-5-6-18(19(26)12-16)25(27,28)29)24(36)34-9-7-33(8-10-34)23(30)21-15(3)11-20(35)22(21)31-4/h5-6,12,14-15,17,20,30-32,35H,7-11,13H2,1-4H3/b30-23-/t15-,17-,20+/m1/s1
InChIKeyUGKCPYINYIOGED-LZMWYZOSSA-N
XLogP2.92
TPSA91.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 136624644) is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is [H]/N=C(/C1=C(NC)[C@@H](O)C[C@H]1C)N1CCN(C(=O)[C@H](CNC(C)C)c2ccc(C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is UGKCPYINYIOGED-LZMWYZOSSA-N. The full InChI is InChI=1S/C25H35F4N5O2/c1-14(2)32-13-17(16-5-6-18(19(26)12-16)25(27,28)29)24(36)34-9-7-33(8-10-34)23(30)21-15(3)11-20(35)22(21)31-4/h5-6,12,14-15,17,20,30-32,35H,7-11,13H2,1-4H3/b30-23-/t15-,17-,20+/m1/s1.
What are the key properties of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 513.58 g/mol, XLogP of 2.92, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(3S,5R)-3-hydroxy-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 136624644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).