N-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C29H36F3N5O6 — CID 68754996

IUPACN-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CC=C(c2nccc(C3C[C@](C)(CO)O[C@](C)(CO)C3)c2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N5O4.C2HF3O2/c1-25(2)8-5-17(6-9-25)21-22(32-24(35)23-30-14-19(13-28)31-23)20(7-10-29-21)18-11-26(3,15-33)36-27(4,12-18)16-34;3-2(4,5)1(6)7/h5,7,10,14,18,33-34H,6,8-9,11-12,15-16H2,1-4H3,(H,30,31)(H,32,35);(H,6,7)/t18?,26-,27+;
InChIKeyNXDCTNMIZRRPJM-PNLOUJFUSA-N
MW607.63 g/mol
LogP4.55
Rot. Bonds6

About N-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68754996) has the molecular formula C29H36F3N5O6 and a molecular weight of 607.63 g/mol. Its IUPAC name is N-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68754996
Molecular FormulaC29H36F3N5O6
Molecular Weight607.63 g/mol
Exact Mass607.26
IUPAC NameN-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CC=C(c2nccc(C3C[C@](C)(CO)O[C@](C)(CO)C3)c2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N5O4.C2HF3O2/c1-25(2)8-5-17(6-9-25)21-22(32-24(35)23-30-14-19(13-28)31-23)20(7-10-29-21)18-11-26(3,15-33)36-27(4,12-18)16-34;3-2(4,5)1(6)7/h5,7,10,14,18,33-34H,6,8-9,11-12,15-16H2,1-4H3,(H,30,31)(H,32,35);(H,6,7)/t18?,26-,27+;
InChIKeyNXDCTNMIZRRPJM-PNLOUJFUSA-N
XLogP4.55
TPSA181.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.63
LogP ≤ 54.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 68754996) is N-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is CC1(C)CC=C(c2nccc(C3C[C@](C)(CO)O[C@](C)(CO)C3)c2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NXDCTNMIZRRPJM-PNLOUJFUSA-N. The full InChI is InChI=1S/C27H35N5O4.C2HF3O2/c1-25(2)8-5-17(6-9-25)21-22(32-24(35)23-30-14-19(13-28)31-23)20(7-10-29-21)18-11-26(3,15-33)36-27(4,12-18)16-34;3-2(4,5)1(6)7/h5,7,10,14,18,33-34H,6,8-9,11-12,15-16H2,1-4H3,(H,30,31)(H,32,35);(H,6,7)/t18?,26-,27+;.
What are the key properties of N-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 607.63 g/mol, XLogP of 4.55, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68754996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).