(2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

C18H25F3N4O2 — CID 8774110

IUPAC(2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(C)NC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H25F3N4O2/c1-11(2)22-15(26)10-24-6-8-25(9-7-24)12(3)18(27)23-14-5-4-13(19)16(20)17(14)21/h4-5,11-12H,6-10H2,1-3H3,(H,22,26)(H,23,27)/t12-/m0/s1
InChIKeyLEEKHMUWJBSOEG-LBPRGKRZSA-N
MW386.42 g/mol
LogP1.57
Rot. Bonds6

About (2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 8774110) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is (2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID8774110
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name(2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(C)NC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H25F3N4O2/c1-11(2)22-15(26)10-24-6-8-25(9-7-24)12(3)18(27)23-14-5-4-13(19)16(20)17(14)21/h4-5,11-12H,6-10H2,1-3H3,(H,22,26)(H,23,27)/t12-/m0/s1
InChIKeyLEEKHMUWJBSOEG-LBPRGKRZSA-N
XLogP1.57
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(azocan-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655376
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774044
(2R)-N-(4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774104
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258412
(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9130375
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 16599163
2-(4-methylpiperidin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 18078449
2-(4-methoxypiperidin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 56810586
(2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259545
N-(4-chloro-2-fluorophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 45281448
(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 8023118
2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 46567891

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 8774110) is (2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is CC(C)NC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)CC1.
What is the InChIKey of (2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is LEEKHMUWJBSOEG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-11(2)22-15(26)10-24-6-8-25(9-7-24)12(3)18(27)23-14-5-4-13(19)16(20)17(14)21/h4-5,11-12H,6-10H2,1-3H3,(H,22,26)(H,23,27)/t12-/m0/s1.
What are the key properties of (2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 386.42 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 8774110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).