tert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate

C34H35F3N6O5 — CID 23653138

IUPACtert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(N5CCC[C@H](NC(=O)OC(C)(C)C)C5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C34H35F3N6O5/c1-20(44)40-29-17-30(39-19-38-29)47-24-11-12-25-21(15-24)7-5-9-26(25)31(45)41-22-10-13-28(27(16-22)34(35,36)37)43-14-6-8-23(18-43)42-32(46)48-33(2,3)4/h5,7,9-13,15-17,19,23H,6,8,14,18H2,1-4H3,(H,41,45)(H,42,46)(H,38,39,40,44)/t23-/m0/s1
InChIKeyVXBGFLAMIJWPEQ-QHCPKHFHSA-N
MW664.69 g/mol
LogP7.15
Rot. Bonds7

About tert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate (PubChem CID 23653138) has the molecular formula C34H35F3N6O5 and a molecular weight of 664.69 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
PubChem CID23653138
Molecular FormulaC34H35F3N6O5
Molecular Weight664.69 g/mol
Exact Mass664.26
IUPAC Nametert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(N5CCC[C@H](NC(=O)OC(C)(C)C)C5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C34H35F3N6O5/c1-20(44)40-29-17-30(39-19-38-29)47-24-11-12-25-21(15-24)7-5-9-26(25)31(45)41-22-10-13-28(27(16-22)34(35,36)37)43-14-6-8-23(18-43)42-32(46)48-33(2,3)4/h5,7,9-13,15-17,19,23H,6,8,14,18H2,1-4H3,(H,41,45)(H,42,46)(H,38,39,40,44)/t23-/m0/s1
InChIKeyVXBGFLAMIJWPEQ-QHCPKHFHSA-N
XLogP7.15
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.69
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate 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 N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate (CID 23653138) is tert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate is CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(N5CCC[C@H](NC(=O)OC(C)(C)C)C5)c(C(F)(F)F)c4)cccc3c2)ncn1.
What is the InChIKey of tert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate?
The InChIKey is VXBGFLAMIJWPEQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H35F3N6O5/c1-20(44)40-29-17-30(39-19-38-29)47-24-11-12-25-21(15-24)7-5-9-26(25)31(45)41-22-10-13-28(27(16-22)34(35,36)37)43-14-6-8-23(18-43)42-32(46)48-33(2,3)4/h5,7,9-13,15-17,19,23H,6,8,14,18H2,1-4H3,(H,41,45)(H,42,46)(H,38,39,40,44)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate has a molecular weight of 664.69 g/mol, XLogP of 7.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 23653138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).