N-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide

C21H26F6N2O2 — CID 162560112

IUPACN-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide
SMILESCOCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1CCCC[C@@H]1NCC1CC1
InChIInChI=1S/C21H26F6N2O2/c1-31-11-13-8-14(20(22,23)24)9-15(21(25,26)27)18(13)19(30)29-17-5-3-2-4-16(17)28-10-12-6-7-12/h8-9,12,16-17,28H,2-7,10-11H2,1H3,(H,29,30)/t16-,17+/m0/s1
InChIKeyGHFLKALWSXJDFR-DLBZAZTESA-N
MW452.44 g/mol
LogP4.91
Rot. Bonds7

About N-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide

N-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide (PubChem CID 162560112) has the molecular formula C21H26F6N2O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is N-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide
PubChem CID162560112
Molecular FormulaC21H26F6N2O2
Molecular Weight452.44 g/mol
Exact Mass452.19
IUPAC NameN-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide
SMILESCOCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1CCCC[C@@H]1NCC1CC1
InChIInChI=1S/C21H26F6N2O2/c1-31-11-13-8-14(20(22,23)24)9-15(21(25,26)27)18(13)19(30)29-17-5-3-2-4-16(17)28-10-12-6-7-12/h8-9,12,16-17,28H,2-7,10-11H2,1H3,(H,29,30)/t16-,17+/m0/s1
InChIKeyGHFLKALWSXJDFR-DLBZAZTESA-N
XLogP4.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide (CID 162560112) is N-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide is COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1CCCC[C@@H]1NCC1CC1.
What is the InChIKey of N-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide?
The InChIKey is GHFLKALWSXJDFR-DLBZAZTESA-N. The full InChI is InChI=1S/C21H26F6N2O2/c1-31-11-13-8-14(20(22,23)24)9-15(21(25,26)27)18(13)19(30)29-17-5-3-2-4-16(17)28-10-12-6-7-12/h8-9,12,16-17,28H,2-7,10-11H2,1H3,(H,29,30)/t16-,17+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide?
N-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide has a molecular weight of 452.44 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(cyclopropylmethylamino)cyclohexyl]-2-(methoxymethyl)-4,6-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 162560112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).