[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid

C15H13ClF3N5O3 — CID 87912830

IUPAC[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESCOc1nc(Cl)nc(N2C[C@H](NC(=O)O)[C@@H](c3cc(F)c(F)cc3F)C2)n1
InChIInChI=1S/C15H13ClF3N5O3/c1-27-14-22-12(16)21-13(23-14)24-4-7(11(5-24)20-15(25)26)6-2-9(18)10(19)3-8(6)17/h2-3,7,11,20H,4-5H2,1H3,(H,25,26)/t7-,11+/m1/s1
InChIKeyGYFNSLNLUOJOLI-HQJQHLMTSA-N
MW403.75 g/mol
LogP2.19
Rot. Bonds4

About [(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid

[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 87912830) has the molecular formula C15H13ClF3N5O3 and a molecular weight of 403.75 g/mol. Its IUPAC name is [(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid
PubChem CID87912830
Molecular FormulaC15H13ClF3N5O3
Molecular Weight403.75 g/mol
Exact Mass403.07
IUPAC Name[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESCOc1nc(Cl)nc(N2C[C@H](NC(=O)O)[C@@H](c3cc(F)c(F)cc3F)C2)n1
InChIInChI=1S/C15H13ClF3N5O3/c1-27-14-22-12(16)21-13(23-14)24-4-7(11(5-24)20-15(25)26)6-2-9(18)10(19)3-8(6)17/h2-3,7,11,20H,4-5H2,1H3,(H,25,26)/t7-,11+/m1/s1
InChIKeyGYFNSLNLUOJOLI-HQJQHLMTSA-N
XLogP2.19
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid (CID 87912830) is [(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid is COc1nc(Cl)nc(N2C[C@H](NC(=O)O)[C@@H](c3cc(F)c(F)cc3F)C2)n1.
What is the InChIKey of [(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is GYFNSLNLUOJOLI-HQJQHLMTSA-N. The full InChI is InChI=1S/C15H13ClF3N5O3/c1-27-14-22-12(16)21-13(23-14)24-4-7(11(5-24)20-15(25)26)6-2-9(18)10(19)3-8(6)17/h2-3,7,11,20H,4-5H2,1H3,(H,25,26)/t7-,11+/m1/s1.
What are the key properties of [(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid?
[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 403.75 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 87912830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).