tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid

C30H33ClF3N5O4 — CID 68684911

IUPACtert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCCN(c2nccc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)n2)C1
InChIInChI=1S/C30H33ClF3N5O4/c1-29(2,3)39(28(41)42)21-7-5-15-38(18-21)27-35-14-13-26(37-27)43-22-8-4-6-19(16-22)9-12-25(40)36-20-10-11-24(31)23(17-20)30(32,33)34/h4,6,8,10-11,13-14,16-17,21H,5,7,9,12,15,18H2,1-3H3,(H,36,40)(H,41,42)
InChIKeyANEYYBXNHVPAES-UHFFFAOYSA-N
MW620.07 g/mol
LogP7.26
Rot. Bonds8

About tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid

tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid (PubChem CID 68684911) has the molecular formula C30H33ClF3N5O4 and a molecular weight of 620.07 g/mol. Its IUPAC name is tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid
PubChem CID68684911
Molecular FormulaC30H33ClF3N5O4
Molecular Weight620.07 g/mol
Exact Mass619.22
IUPAC Nametert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCCN(c2nccc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)n2)C1
InChIInChI=1S/C30H33ClF3N5O4/c1-29(2,3)39(28(41)42)21-7-5-15-38(18-21)27-35-14-13-26(37-27)43-22-8-4-6-19(16-22)9-12-25(40)36-20-10-11-24(31)23(17-20)30(32,33)34/h4,6,8,10-11,13-14,16-17,21H,5,7,9,12,15,18H2,1-3H3,(H,36,40)(H,41,42)
InChIKeyANEYYBXNHVPAES-UHFFFAOYSA-N
XLogP7.26
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.07
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid (CID 68684911) is tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCCN(c2nccc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)n2)C1.
What is the InChIKey of tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid?
The InChIKey is ANEYYBXNHVPAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N5O4/c1-29(2,3)39(28(41)42)21-7-5-15-38(18-21)27-35-14-13-26(37-27)43-22-8-4-6-19(16-22)9-12-25(40)36-20-10-11-24(31)23(17-20)30(32,33)34/h4,6,8,10-11,13-14,16-17,21H,5,7,9,12,15,18H2,1-3H3,(H,36,40)(H,41,42).
What are the key properties of tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid?
tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid has a molecular weight of 620.07 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-2-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 68684911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).