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

C25H31F4N5O4 — CID 165408475

IUPACtert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCCOC(=O)NCc1cnc(-c2ccc(C(F)(F)F)cc2F)nc1N1CCC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H31F4N5O4/c1-5-37-22(35)32-13-16-12-30-20(18-7-6-17(10-19(18)26)25(27,28)29)33-21(16)34-9-8-15(14-34)11-31-23(36)38-24(2,3)4/h6-7,10,12,15H,5,8-9,11,13-14H2,1-4H3,(H,31,36)(H,32,35)
InChIKeyTVGFNPNKYKGQAY-UHFFFAOYSA-N
MW541.55 g/mol
LogP4.90
Rot. Bonds7

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

tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 165408475) has the molecular formula C25H31F4N5O4 and a molecular weight of 541.55 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID165408475
Molecular FormulaC25H31F4N5O4
Molecular Weight541.55 g/mol
Exact Mass541.23
IUPAC Nametert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCCOC(=O)NCc1cnc(-c2ccc(C(F)(F)F)cc2F)nc1N1CCC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H31F4N5O4/c1-5-37-22(35)32-13-16-12-30-20(18-7-6-17(10-19(18)26)25(27,28)29)33-21(16)34-9-8-15(14-34)11-31-23(36)38-24(2,3)4/h6-7,10,12,15H,5,8-9,11,13-14H2,1-4H3,(H,31,36)(H,32,35)
InChIKeyTVGFNPNKYKGQAY-UHFFFAOYSA-N
XLogP4.90
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate (CID 165408475) is tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate is CCOC(=O)NCc1cnc(-c2ccc(C(F)(F)F)cc2F)nc1N1CCC(CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is TVGFNPNKYKGQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N5O4/c1-5-37-22(35)32-13-16-12-30-20(18-7-6-17(10-19(18)26)25(27,28)29)33-21(16)34-9-8-15(14-34)11-31-23(36)38-24(2,3)4/h6-7,10,12,15H,5,8-9,11,13-14H2,1-4H3,(H,31,36)(H,32,35).
What are the key properties of tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 541.55 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 165408475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).