tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

C39H44F3N5O3S — CID 66586770

IUPACtert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCCc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C39H44F3N5O3S/c1-38(2,3)50-36(48)16-20-51-25-28-10-7-11-29(21-28)37(49)46-33-14-13-31(47-18-5-4-6-19-47)23-32(33)34-24-35(45-26-44-34)43-17-15-27-9-8-12-30(22-27)39(40,41)42/h7-14,21-24,26H,4-6,15-20,25H2,1-3H3,(H,46,49)(H,43,44,45)
InChIKeyTWWLHSIKQCKLPQ-UHFFFAOYSA-N
MW719.87 g/mol
LogP9.02
Rot. Bonds13

About tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 66586770) has the molecular formula C39H44F3N5O3S and a molecular weight of 719.87 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
PubChem CID66586770
Molecular FormulaC39H44F3N5O3S
Molecular Weight719.87 g/mol
Exact Mass719.31
IUPAC Nametert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCCc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C39H44F3N5O3S/c1-38(2,3)50-36(48)16-20-51-25-28-10-7-11-29(21-28)37(49)46-33-14-13-31(47-18-5-4-6-19-47)23-32(33)34-24-35(45-26-44-34)43-17-15-27-9-8-12-30(22-27)39(40,41)42/h7-14,21-24,26H,4-6,15-20,25H2,1-3H3,(H,46,49)(H,43,44,45)
InChIKeyTWWLHSIKQCKLPQ-UHFFFAOYSA-N
XLogP9.02
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate 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

Dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium
CID 24916922
3-{[(4-Methyl-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}pyrimidin-2-YL)sulfanyl]methyl}-N-[(pyridin-2-YL)methyl]benzamide
CID 45995110
3-{[(4,5-Dimethyl-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}pyrimidin-2-YL)sulfanyl]methyl}-N-[(pyridin-3-YL)methyl]benzamide
CID 45997250
N-[2-(dimethylamino)ethyl]-4-[[4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 132458578
3-((3-((4-(Piperidin-1-yl)-2-((2-(3-(trifluoromethyl)phenyl)pyrimidin-5-yl)-carbamoyl)phenyl)carbamoyl)benzyl)thio)propanoic acid
CID 56595329
3-(3-((4-(Piperidin-1-yl)-2-((5-(3-(trifluoromethyl)phenyl)pyrazin-2-yl)carbamoyl)phenyl)carbamoyl)benzylthio)propanoic acid
CID 56602395
3-(3-(4-(Piperidin-1-yl)-2-(5-(3-(trifluoromethyl)phenyl)pyrimidin-2-yl-carbamoyl)phenylcarbamoyl)benzylthio)propanoic acid
CID 56602397
3-[[3-[[4-Piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 56649422
3-((3-((4-(Piperidin-1-yl)-2-(6-((3-(trifluoromethyl)benzyl)amino)-pyrimidin-4-yl)phenyl)carbamoyl)benzyl)thio)propanoic acid
CID 56967018
N-{4-Methyl-3-[4-(6-thiomorpholin-4-yl-pyridin-3-yl)-pyrimidin-2-ylamino]-phenyl}-3-trifluoromethyl-benzamide
CID 58774813
4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide
CID 59728940
Tert-butyl 3-(3-((2-(4-((3-(trifluoromethyl)benzyl) carbamoyl) pyridin-2-yl)-4-(piperidin-1-yl)phenyl)carbamoyl)benzylthio)propanoate
CID 66586733

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 66586770) is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCCc3cccc(C(F)(F)F)c3)ncn2)c1.
What is the InChIKey of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The InChIKey is TWWLHSIKQCKLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F3N5O3S/c1-38(2,3)50-36(48)16-20-51-25-28-10-7-11-29(21-28)37(49)46-33-14-13-31(47-18-5-4-6-19-47)23-32(33)34-24-35(45-26-44-34)43-17-15-27-9-8-12-30(22-27)39(40,41)42/h7-14,21-24,26H,4-6,15-20,25H2,1-3H3,(H,46,49)(H,43,44,45).
What are the key properties of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 719.87 g/mol, XLogP of 9.02, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 66586770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).