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

C25H27F2N5O5 — CID 138719125

IUPACtrans-(1S,3S)-3-[[2-(difluoromethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C(F)F)n2)c1CNC(=O)OCc1ccccc1
InChIInChI=1S/C25H27F2N5O5/c1-32-19(13-28-25(35)36-14-15-6-3-2-4-7-15)21(30-31-32)18-10-11-20(22(29-18)23(26)27)37-17-9-5-8-16(12-17)24(33)34/h2-4,6-7,10-11,16-17,23H,5,8-9,12-14H2,1H3,(H,28,35)(H,33,34)/t16-,17-/m0/s1
InChIKeyCLYOULCEHHYOSG-IRXDYDNUSA-N
MW515.52 g/mol
LogP4.26
Rot. Bonds9

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

trans-(1S,3S)-3-[[2-(difluoromethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138719125) has the molecular formula C25H27F2N5O5 and a molecular weight of 515.52 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-(difluoromethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-(difluoromethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID138719125
Molecular FormulaC25H27F2N5O5
Molecular Weight515.52 g/mol
Exact Mass515.20
IUPAC Nametrans-(1S,3S)-3-[[2-(difluoromethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C(F)F)n2)c1CNC(=O)OCc1ccccc1
InChIInChI=1S/C25H27F2N5O5/c1-32-19(13-28-25(35)36-14-15-6-3-2-4-7-15)21(30-31-32)18-10-11-20(22(29-18)23(26)27)37-17-9-5-8-16(12-17)24(33)34/h2-4,6-7,10-11,16-17,23H,5,8-9,12-14H2,1H3,(H,28,35)(H,33,34)/t16-,17-/m0/s1
InChIKeyCLYOULCEHHYOSG-IRXDYDNUSA-N
XLogP4.26
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.26
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-[[2-(difluoromethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[2-(difluoromethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138719125) is trans-(1S,3S)-3-[[2-(difluoromethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[2-(difluoromethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[2-(difluoromethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C(F)F)n2)c1CNC(=O)OCc1ccccc1.
What is the InChIKey of trans-(1S,3S)-3-[[2-(difluoromethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is CLYOULCEHHYOSG-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H27F2N5O5/c1-32-19(13-28-25(35)36-14-15-6-3-2-4-7-15)21(30-31-32)18-10-11-20(22(29-18)23(26)27)37-17-9-5-8-16(12-17)24(33)34/h2-4,6-7,10-11,16-17,23H,5,8-9,12-14H2,1H3,(H,28,35)(H,33,34)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-(difluoromethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[2-(difluoromethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 515.52 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-(difluoromethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138719125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).