tert-butyl N-[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate

C19H21ClF3N5O3 — CID 91016108

IUPACtert-butyl N-[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCOc1nc(Cl)nc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)c(F)cc3F)C2)n1
InChIInChI=1S/C19H21ClF3N5O3/c1-19(2,3)31-18(29)24-14-8-28(16-25-15(20)26-17(27-16)30-4)7-10(14)9-5-12(22)13(23)6-11(9)21/h5-6,10,14H,7-8H2,1-4H3,(H,24,29)/t10-,14+/m1/s1
InChIKeyMTXRKBACXWOTAI-YGRLFVJLSA-N
MW459.86 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl N-[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 91016108) has the molecular formula C19H21ClF3N5O3 and a molecular weight of 459.86 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-(4-chloro-6-methoxy-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-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID91016108
Molecular FormulaC19H21ClF3N5O3
Molecular Weight459.86 g/mol
Exact Mass459.13
IUPAC Nametert-butyl N-[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCOc1nc(Cl)nc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)c(F)cc3F)C2)n1
InChIInChI=1S/C19H21ClF3N5O3/c1-19(2,3)31-18(29)24-14-8-28(16-25-15(20)26-17(27-16)30-4)7-10(14)9-5-12(22)13(23)6-11(9)21/h5-6,10,14H,7-8H2,1-4H3,(H,24,29)/t10-,14+/m1/s1
InChIKeyMTXRKBACXWOTAI-YGRLFVJLSA-N
XLogP3.45
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.86
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-6-methoxy-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-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (CID 91016108) is tert-butyl N-[(3R,4S)-1-(4-chloro-6-methoxy-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-6-methoxy-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-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is COc1nc(Cl)nc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)c(F)cc3F)C2)n1.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is MTXRKBACXWOTAI-YGRLFVJLSA-N. The full InChI is InChI=1S/C19H21ClF3N5O3/c1-19(2,3)31-18(29)24-14-8-28(16-25-15(20)26-17(27-16)30-4)7-10(14)9-5-12(22)13(23)6-11(9)21/h5-6,10,14H,7-8H2,1-4H3,(H,24,29)/t10-,14+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 459.86 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 91016108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).