tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate

C25H29ClF3N5O3 — CID 165408270

IUPACtert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2nc(-c3ccc(C(F)(F)F)c(Cl)c3)ncc2N2CCCC2=O)C1
InChIInChI=1S/C25H29ClF3N5O3/c1-24(2,3)37-23(36)31-12-15-8-10-33(14-15)22-19(34-9-4-5-20(34)35)13-30-21(32-22)16-6-7-17(18(26)11-16)25(27,28)29/h6-7,11,13,15H,4-5,8-10,12,14H2,1-3H3,(H,31,36)
InChIKeyVSZRTYLPNHSCGB-UHFFFAOYSA-N
MW539.99 g/mol
LogP5.29
Rot. Bonds5

About tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 165408270) has the molecular formula C25H29ClF3N5O3 and a molecular weight of 539.99 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID165408270
Molecular FormulaC25H29ClF3N5O3
Molecular Weight539.99 g/mol
Exact Mass539.19
IUPAC Nametert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2nc(-c3ccc(C(F)(F)F)c(Cl)c3)ncc2N2CCCC2=O)C1
InChIInChI=1S/C25H29ClF3N5O3/c1-24(2,3)37-23(36)31-12-15-8-10-33(14-15)22-19(34-9-4-5-20(34)35)13-30-21(32-22)16-6-7-17(18(26)11-16)25(27,28)29/h6-7,11,13,15H,4-5,8-10,12,14H2,1-3H3,(H,31,36)
InChIKeyVSZRTYLPNHSCGB-UHFFFAOYSA-N
XLogP5.29
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.99
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate
CID 165408305
tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate
CID 174189431
[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid
CID 174189403
tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408361
tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408475
tert-butyl N-[[1-(4-chloro-5-methylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 71634708
tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate
CID 176906001
tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97176211
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 121204851
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate
CID 145433487

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate (CID 165408270) is tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2nc(-c3ccc(C(F)(F)F)c(Cl)c3)ncc2N2CCCC2=O)C1.
What is the InChIKey of tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is VSZRTYLPNHSCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N5O3/c1-24(2,3)37-23(36)31-12-15-8-10-33(14-15)22-19(34-9-4-5-20(34)35)13-30-21(32-22)16-6-7-17(18(26)11-16)25(27,28)29/h6-7,11,13,15H,4-5,8-10,12,14H2,1-3H3,(H,31,36).
What are the key properties of tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 539.99 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 165408270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).