tert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate

C18H19ClF3N5O2 — CID 86609210

IUPACtert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ncnc(Cl)n2)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H19ClF3N5O2/c1-18(2,3)29-17(28)25-14-7-27(16-24-8-23-15(19)26-16)6-10(14)9-4-12(21)13(22)5-11(9)20/h4-5,8,10,14H,6-7H2,1-3H3,(H,25,28)/t10-,14+/m1/s1
InChIKeyXBRCIZKVVRWQBJ-YGRLFVJLSA-N
MW429.83 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 86609210) has the molecular formula C18H19ClF3N5O2 and a molecular weight of 429.83 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID86609210
Molecular FormulaC18H19ClF3N5O2
Molecular Weight429.83 g/mol
Exact Mass429.12
IUPAC Nametert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ncnc(Cl)n2)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H19ClF3N5O2/c1-18(2,3)29-17(28)25-14-7-27(16-24-8-23-15(19)26-16)6-10(14)9-4-12(21)13(22)5-11(9)20/h4-5,8,10,14H,6-7H2,1-3H3,(H,25,28)/t10-,14+/m1/s1
InChIKeyXBRCIZKVVRWQBJ-YGRLFVJLSA-N
XLogP3.44
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 53.44
H-Bond Donors ≤ 51
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 tert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (CID 86609210) is tert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(c2ncnc(Cl)n2)C[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is XBRCIZKVVRWQBJ-YGRLFVJLSA-N. The full InChI is InChI=1S/C18H19ClF3N5O2/c1-18(2,3)29-17(28)25-14-7-27(16-24-8-23-15(19)26-16)6-10(14)9-4-12(21)13(22)5-11(9)20/h4-5,8,10,14H,6-7H2,1-3H3,(H,25,28)/t10-,14+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 429.83 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-(4-chloro-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86609210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).