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

C14H11ClF3N5O2 — CID 87912827

IUPAC[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CN(c2ncnc(Cl)n2)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C14H11ClF3N5O2/c15-12-19-5-20-13(22-12)23-3-7(11(4-23)21-14(24)25)6-1-9(17)10(18)2-8(6)16/h1-2,5,7,11,21H,3-4H2,(H,24,25)/t7-,11+/m1/s1
InChIKeyMYEOITXLXJUVAP-HQJQHLMTSA-N
MW373.72 g/mol
LogP2.18
Rot. Bonds3

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

[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 87912827) has the molecular formula C14H11ClF3N5O2 and a molecular weight of 373.72 g/mol. Its IUPAC name is [(3R,4S)-1-(4-chloro-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-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid
PubChem CID87912827
Molecular FormulaC14H11ClF3N5O2
Molecular Weight373.72 g/mol
Exact Mass373.06
IUPAC Name[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CN(c2ncnc(Cl)n2)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C14H11ClF3N5O2/c15-12-19-5-20-13(22-12)23-3-7(11(4-23)21-14(24)25)6-1-9(17)10(18)2-8(6)16/h1-2,5,7,11,21H,3-4H2,(H,24,25)/t7-,11+/m1/s1
InChIKeyMYEOITXLXJUVAP-HQJQHLMTSA-N
XLogP2.18
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.72
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-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-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid (CID 87912827) is [(3R,4S)-1-(4-chloro-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-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-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid is O=C(O)N[C@H]1CN(c2ncnc(Cl)n2)C[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of [(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is MYEOITXLXJUVAP-HQJQHLMTSA-N. The full InChI is InChI=1S/C14H11ClF3N5O2/c15-12-19-5-20-13(22-12)23-3-7(11(4-23)21-14(24)25)6-1-9(17)10(18)2-8(6)16/h1-2,5,7,11,21H,3-4H2,(H,24,25)/t7-,11+/m1/s1.
What are the key properties of [(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid?
[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 373.72 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 87912827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).