trans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C25H26F3N5O5 — CID 138719225

IUPACtrans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)c1CNC(=O)OCc1ccccc1
InChIInChI=1S/C25H26F3N5O5/c1-33-19(13-29-24(36)37-14-15-6-3-2-4-7-15)21(31-32-33)18-10-11-20(22(30-18)25(26,27)28)38-17-9-5-8-16(12-17)23(34)35/h2-4,6-7,10-11,16-17H,5,8-9,12-14H2,1H3,(H,29,36)(H,34,35)/t16-,17-/m0/s1
InChIKeyUHEKGJAGNBPFCV-IRXDYDNUSA-N
MW533.51 g/mol
LogP4.34
Rot. Bonds8

About trans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138719225) has the molecular formula C25H26F3N5O5 and a molecular weight of 533.51 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID138719225
Molecular FormulaC25H26F3N5O5
Molecular Weight533.51 g/mol
Exact Mass533.19
IUPAC Nametrans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)c1CNC(=O)OCc1ccccc1
InChIInChI=1S/C25H26F3N5O5/c1-33-19(13-29-24(36)37-14-15-6-3-2-4-7-15)21(31-32-33)18-10-11-20(22(30-18)25(26,27)28)38-17-9-5-8-16(12-17)23(34)35/h2-4,6-7,10-11,16-17H,5,8-9,12-14H2,1H3,(H,29,36)(H,34,35)/t16-,17-/m0/s1
InChIKeyUHEKGJAGNBPFCV-IRXDYDNUSA-N
XLogP4.34
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138719225) is trans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)c1CNC(=O)OCc1ccccc1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is UHEKGJAGNBPFCV-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H26F3N5O5/c1-33-19(13-29-24(36)37-14-15-6-3-2-4-7-15)21(31-32-33)18-10-11-20(22(30-18)25(26,27)28)38-17-9-5-8-16(12-17)23(34)35/h2-4,6-7,10-11,16-17H,5,8-9,12-14H2,1H3,(H,29,36)(H,34,35)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 533.51 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138719225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).