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

C22H28ClF3N6O2 — CID 90733965

IUPACtert-butyl N-[(3R,4S)-1-[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCCN(CC)c1nc(Cl)nc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)c(F)cc3F)C2)n1
InChIInChI=1S/C22H28ClF3N6O2/c1-6-31(7-2)19-28-18(23)29-20(30-19)32-10-13(12-8-15(25)16(26)9-14(12)24)17(11-32)27-21(33)34-22(3,4)5/h8-9,13,17H,6-7,10-11H2,1-5H3,(H,27,33)/t13-,17+/m1/s1
InChIKeyLWEWYRIZTLTZIQ-DYVFJYSZSA-N
MW500.95 g/mol
LogP4.29
Rot. Bonds6

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

tert-butyl N-[(3R,4S)-1-[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 90733965) has the molecular formula C22H28ClF3N6O2 and a molecular weight of 500.95 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-[4-chloro-6-(diethylamino)-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-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID90733965
Molecular FormulaC22H28ClF3N6O2
Molecular Weight500.95 g/mol
Exact Mass500.19
IUPAC Nametert-butyl N-[(3R,4S)-1-[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCCN(CC)c1nc(Cl)nc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)c(F)cc3F)C2)n1
InChIInChI=1S/C22H28ClF3N6O2/c1-6-31(7-2)19-28-18(23)29-20(30-19)32-10-13(12-8-15(25)16(26)9-14(12)24)17(11-32)27-21(33)34-22(3,4)5/h8-9,13,17H,6-7,10-11H2,1-5H3,(H,27,33)/t13-,17+/m1/s1
InChIKeyLWEWYRIZTLTZIQ-DYVFJYSZSA-N
XLogP4.29
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.95
LogP ≤ 54.29
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-(diethylamino)-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-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate (CID 90733965) is tert-butyl N-[(3R,4S)-1-[4-chloro-6-(diethylamino)-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-(diethylamino)-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-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is CCN(CC)c1nc(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-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is LWEWYRIZTLTZIQ-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H28ClF3N6O2/c1-6-31(7-2)19-28-18(23)29-20(30-19)32-10-13(12-8-15(25)16(26)9-14(12)24)17(11-32)27-21(33)34-22(3,4)5/h8-9,13,17H,6-7,10-11H2,1-5H3,(H,27,33)/t13-,17+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-1-[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 500.95 g/mol, XLogP of 4.29, 6 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-(diethylamino)-1,3,5-triazin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 90733965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).