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

C18H20ClF3N6O2 — CID 87912833

IUPAC[(3R,4S)-1-[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESCCN(CC)c1nc(Cl)nc(N2C[C@H](NC(=O)O)[C@@H](c3cc(F)c(F)cc3F)C2)n1
InChIInChI=1S/C18H20ClF3N6O2/c1-3-27(4-2)16-24-15(19)25-17(26-16)28-7-10(14(8-28)23-18(29)30)9-5-12(21)13(22)6-11(9)20/h5-6,10,14,23H,3-4,7-8H2,1-2H3,(H,29,30)/t10-,14+/m1/s1
InChIKeyIELXHWOJOAFXQE-YGRLFVJLSA-N
MW444.85 g/mol
LogP3.03
Rot. Bonds6

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

[(3R,4S)-1-[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 87912833) has the molecular formula C18H20ClF3N6O2 and a molecular weight of 444.85 g/mol. Its IUPAC name is [(3R,4S)-1-[4-chloro-6-(diethylamino)-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-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid
PubChem CID87912833
Molecular FormulaC18H20ClF3N6O2
Molecular Weight444.85 g/mol
Exact Mass444.13
IUPAC Name[(3R,4S)-1-[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESCCN(CC)c1nc(Cl)nc(N2C[C@H](NC(=O)O)[C@@H](c3cc(F)c(F)cc3F)C2)n1
InChIInChI=1S/C18H20ClF3N6O2/c1-3-27(4-2)16-24-15(19)25-17(26-16)28-7-10(14(8-28)23-18(29)30)9-5-12(21)13(22)6-11(9)20/h5-6,10,14,23H,3-4,7-8H2,1-2H3,(H,29,30)/t10-,14+/m1/s1
InChIKeyIELXHWOJOAFXQE-YGRLFVJLSA-N
XLogP3.03
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 53.03
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-(diethylamino)-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-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid (CID 87912833) is [(3R,4S)-1-[4-chloro-6-(diethylamino)-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-(diethylamino)-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-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid is CCN(CC)c1nc(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-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is IELXHWOJOAFXQE-YGRLFVJLSA-N. The full InChI is InChI=1S/C18H20ClF3N6O2/c1-3-27(4-2)16-24-15(19)25-17(26-16)28-7-10(14(8-28)23-18(29)30)9-5-12(21)13(22)6-11(9)20/h5-6,10,14,23H,3-4,7-8H2,1-2H3,(H,29,30)/t10-,14+/m1/s1.
What are the key properties of [(3R,4S)-1-[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid?
[(3R,4S)-1-[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 444.85 g/mol, XLogP of 3.03, 6 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-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 87912833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).