(2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide

C18H17ClF3N3O3S — CID 24573152

IUPAC(2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCSc1ncc(C(F)(F)F)cc1Cl)[C@@H]1CCCN1C(=O)c1ccco1
InChIInChI=1S/C18H17ClF3N3O3S/c19-12-9-11(18(20,21)22)10-24-16(12)29-8-5-23-15(26)13-3-1-6-25(13)17(27)14-4-2-7-28-14/h2,4,7,9-10,13H,1,3,5-6,8H2,(H,23,26)/t13-/m0/s1
InChIKeyFYOVSNQGNNXQNV-ZDUSSCGKSA-N
MW447.87 g/mol
LogP3.86
Rot. Bonds6

About (2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 24573152) has the molecular formula C18H17ClF3N3O3S and a molecular weight of 447.87 g/mol. Its IUPAC name is (2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID24573152
Molecular FormulaC18H17ClF3N3O3S
Molecular Weight447.87 g/mol
Exact Mass447.06
IUPAC Name(2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCSc1ncc(C(F)(F)F)cc1Cl)[C@@H]1CCCN1C(=O)c1ccco1
InChIInChI=1S/C18H17ClF3N3O3S/c19-12-9-11(18(20,21)22)10-24-16(12)29-8-5-23-15(26)13-3-1-6-25(13)17(27)14-4-2-7-28-14/h2,4,7,9-10,13H,1,3,5-6,8H2,(H,23,26)/t13-/m0/s1
InChIKeyFYOVSNQGNNXQNV-ZDUSSCGKSA-N
XLogP3.86
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide (CID 24573152) is (2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide is O=C(NCCSc1ncc(C(F)(F)F)cc1Cl)[C@@H]1CCCN1C(=O)c1ccco1.
What is the InChIKey of (2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is FYOVSNQGNNXQNV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3S/c19-12-9-11(18(20,21)22)10-24-16(12)29-8-5-23-15(26)13-3-1-6-25(13)17(27)14-4-2-7-28-14/h2,4,7,9-10,13H,1,3,5-6,8H2,(H,23,26)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 447.87 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 24573152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).