(3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

C16H18ClF3N4O2 — CID 32643192

IUPAC(3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCNc1ncc(C(F)(F)F)cc1Cl)[C@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C16H18ClF3N4O2/c17-12-6-10(16(18,19)20)7-23-14(12)21-3-4-22-15(26)9-5-13(25)24(8-9)11-1-2-11/h6-7,9,11H,1-5,8H2,(H,21,23)(H,22,26)/t9-/m0/s1
InChIKeyABCQBIYTWFZGRL-VIFPVBQESA-N
MW390.79 g/mol
LogP2.29
Rot. Bonds6

About (3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

(3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 32643192) has the molecular formula C16H18ClF3N4O2 and a molecular weight of 390.79 g/mol. Its IUPAC name is (3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
PubChem CID32643192
Molecular FormulaC16H18ClF3N4O2
Molecular Weight390.79 g/mol
Exact Mass390.11
IUPAC Name(3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCNc1ncc(C(F)(F)F)cc1Cl)[C@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C16H18ClF3N4O2/c17-12-6-10(16(18,19)20)7-23-14(12)21-3-4-22-15(26)9-5-13(25)24(8-9)11-1-2-11/h6-7,9,11H,1-5,8H2,(H,21,23)(H,22,26)/t9-/m0/s1
InChIKeyABCQBIYTWFZGRL-VIFPVBQESA-N
XLogP2.29
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide (CID 32643192) is (3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide is O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)[C@H]1CC(=O)N(C2CC2)C1.
What is the InChIKey of (3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ABCQBIYTWFZGRL-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18ClF3N4O2/c17-12-6-10(16(18,19)20)7-23-14(12)21-3-4-22-15(26)9-5-13(25)24(8-9)11-1-2-11/h6-7,9,11H,1-5,8H2,(H,21,23)(H,22,26)/t9-/m0/s1.
What are the key properties of (3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 390.79 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 32643192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).