tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate

C29H38F3N5O5 — CID 58702319

IUPACtert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(C(=O)c2cccc(OC(F)(F)F)c2)c2ccnc(NC3CCC(O)CC3)n2)CC1
InChIInChI=1S/C29H38F3N5O5/c1-28(2,3)42-27(40)36-15-12-19(13-16-36)18-37(25(39)20-5-4-6-23(17-20)41-29(30,31)32)24-11-14-33-26(35-24)34-21-7-9-22(38)10-8-21/h4-6,11,14,17,19,21-22,38H,7-10,12-13,15-16,18H2,1-3H3,(H,33,34,35)
InChIKeyYSVRQLMYSUFKHE-UHFFFAOYSA-N
MW593.65 g/mol
LogP5.38
Rot. Bonds7

About tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 58702319) has the molecular formula C29H38F3N5O5 and a molecular weight of 593.65 g/mol. Its IUPAC name is tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID58702319
Molecular FormulaC29H38F3N5O5
Molecular Weight593.65 g/mol
Exact Mass593.28
IUPAC Nametert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(C(=O)c2cccc(OC(F)(F)F)c2)c2ccnc(NC3CCC(O)CC3)n2)CC1
InChIInChI=1S/C29H38F3N5O5/c1-28(2,3)42-27(40)36-15-12-19(13-16-36)18-37(25(39)20-5-4-6-23(17-20)41-29(30,31)32)24-11-14-33-26(35-24)34-21-7-9-22(38)10-8-21/h4-6,11,14,17,19,21-22,38H,7-10,12-13,15-16,18H2,1-3H3,(H,33,34,35)
InChIKeyYSVRQLMYSUFKHE-UHFFFAOYSA-N
XLogP5.38
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-Methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539094
3-Methoxyphenyl 4-pyrimidin-2-ylpiperazinyl ketone
CID 3238602
N-(2-(4-hydroxycyclohexylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886192
3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58539114
[4-(Dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58539335
[3-(Difluoromethoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2999574
N-(1-(4-aminopyridin-2-yl)piperidin-4-yl)-3-methoxy-N-(pyridin-2-yl)benzamide
CID 44573405
2-fluoro-N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134796960
N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide
CID 134798542
4-fluoro-N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134799604
N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-3-methylbenzamide
CID 145962501
3-[7-(3,5-difluoro-4-hydroxyanilino)-2-oxo-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]-N-methylbenzamide
CID 164618373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate (CID 58702319) is tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN(C(=O)c2cccc(OC(F)(F)F)c2)c2ccnc(NC3CCC(O)CC3)n2)CC1.
What is the InChIKey of tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is YSVRQLMYSUFKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N5O5/c1-28(2,3)42-27(40)36-15-12-19(13-16-36)18-37(25(39)20-5-4-6-23(17-20)41-29(30,31)32)24-11-14-33-26(35-24)34-21-7-9-22(38)10-8-21/h4-6,11,14,17,19,21-22,38H,7-10,12-13,15-16,18H2,1-3H3,(H,33,34,35).
What are the key properties of tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 593.65 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58702319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).