tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate

C30H34F3N5O3 — CID 73295800

IUPACtert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1
InChIInChI=1S/C30H34F3N5O3/c1-18(36-27(40)41-28(2,3)4)19-9-12-21(13-10-19)37-26-35-17-23(30(31,32)33)24(38-26)14-11-20-7-5-6-8-22(20)29(15-16-29)25(34)39/h5-10,12-13,17-18H,11,14-16H2,1-4H3,(H2,34,39)(H,36,40)(H,35,37,38)
InChIKeyGGRQRZPNPBKAKX-UHFFFAOYSA-N
MW569.63 g/mol
LogP6.13
Rot. Bonds9

About tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate

tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate (PubChem CID 73295800) has the molecular formula C30H34F3N5O3 and a molecular weight of 569.63 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate
PubChem CID73295800
Molecular FormulaC30H34F3N5O3
Molecular Weight569.63 g/mol
Exact Mass569.26
IUPAC Nametert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1
InChIInChI=1S/C30H34F3N5O3/c1-18(36-27(40)41-28(2,3)4)19-9-12-21(13-10-19)37-26-35-17-23(30(31,32)33)24(38-26)14-11-20-7-5-6-8-22(20)29(15-16-29)25(34)39/h5-10,12-13,17-18H,11,14-16H2,1-4H3,(H2,34,39)(H,36,40)(H,35,37,38)
InChIKeyGGRQRZPNPBKAKX-UHFFFAOYSA-N
XLogP6.13
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-(2-(2-((1,2,3,4-Tetrahydroisoquinolin-6-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60149002
2-(2-(2-(2-((2-Ethyl-4-(piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60162246
2-(2-(2-(2-((4-(Piperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164480
2-(2-(2-(2-((4-(4-Methylpiperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164481
2-(2-(2-(2-((4-(Piperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164586
2-(2-(2-(2-((4-(1-Methylpiperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164587
2-(2-(2-(2-((4-(Piperidin-2-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164588
2-(2-(2-(2-((4-(4-Ethylpiperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164589
2-(2-(2-(2-((4-(Piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164696
2-(2-(2-(2-((4-((4-Methylpiperazin-1-yl)methyl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164911
2-(2-(2-(2-((4-(Piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 68282490
2-(2-(2-(2-((4-(4-Aminopiperidin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 71208942

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate (CID 73295800) is tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1.
What is the InChIKey of tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
The InChIKey is GGRQRZPNPBKAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O3/c1-18(36-27(40)41-28(2,3)4)19-9-12-21(13-10-19)37-26-35-17-23(30(31,32)33)24(38-26)14-11-20-7-5-6-8-22(20)29(15-16-29)25(34)39/h5-10,12-13,17-18H,11,14-16H2,1-4H3,(H2,34,39)(H,36,40)(H,35,37,38).
What are the key properties of tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate has a molecular weight of 569.63 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 73295800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).