tert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate

C29H35ClF3N5O6 — CID 168949774

IUPACtert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate
SMILESCc1nc(C(OC2COC(c3ccccc3)OC2C)[C@@H](O)CNNC(=O)OC(C)(C)C)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C29H35ClF3N5O6/c1-16-23(15-41-26(42-16)18-9-7-6-8-10-18)43-24(22(39)14-34-36-27(40)44-28(3,4)5)25-35-17(2)37-38(25)21-13-19(30)11-12-20(21)29(31,32)33/h6-13,16,22-24,26,34,39H,14-15H2,1-5H3,(H,36,40)/t16?,22-,23?,24?,26?/m0/s1
InChIKeyKDHJZHJLNKNTLI-UOVHGZOSSA-N
MW642.08 g/mol
LogP5.20
Rot. Bonds9

About tert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate

tert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate (PubChem CID 168949774) has the molecular formula C29H35ClF3N5O6 and a molecular weight of 642.08 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate
PubChem CID168949774
Molecular FormulaC29H35ClF3N5O6
Molecular Weight642.08 g/mol
Exact Mass641.22
IUPAC Nametert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate
SMILESCc1nc(C(OC2COC(c3ccccc3)OC2C)[C@@H](O)CNNC(=O)OC(C)(C)C)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C29H35ClF3N5O6/c1-16-23(15-41-26(42-16)18-9-7-6-8-10-18)43-24(22(39)14-34-36-27(40)44-28(3,4)5)25-35-17(2)37-38(25)21-13-19(30)11-12-20(21)29(31,32)33/h6-13,16,22-24,26,34,39H,14-15H2,1-5H3,(H,36,40)/t16?,22-,23?,24?,26?/m0/s1
InChIKeyKDHJZHJLNKNTLI-UOVHGZOSSA-N
XLogP5.20
TPSA128.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.08
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
CID 167154148
tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate
CID 168949800
(2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine
CID 174084800
methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 168949708
ethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 171441718
tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
CID 164563060
tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
CID 178034453
tert-butyl 2-[[5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]acetate
CID 146664073
5-[(4aR,6S,7R,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 174226780
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
[1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid
CID 146628784
5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 164546346

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate (CID 168949774) is tert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate is Cc1nc(C(OC2COC(c3ccccc3)OC2C)[C@@H](O)CNNC(=O)OC(C)(C)C)n(-c2cc(Cl)ccc2C(F)(F)F)n1.
What is the InChIKey of tert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate?
The InChIKey is KDHJZHJLNKNTLI-UOVHGZOSSA-N. The full InChI is InChI=1S/C29H35ClF3N5O6/c1-16-23(15-41-26(42-16)18-9-7-6-8-10-18)43-24(22(39)14-34-36-27(40)44-28(3,4)5)25-35-17(2)37-38(25)21-13-19(30)11-12-20(21)29(31,32)33/h6-13,16,22-24,26,34,39H,14-15H2,1-5H3,(H,36,40)/t16?,22-,23?,24?,26?/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate?
tert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate has a molecular weight of 642.08 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-3-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-hydroxy-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propyl]amino]carbamate is sourced from PubChem (CID 168949774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).