[(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate

C20H25F3N2O4 — CID 174524491

IUPAC[(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate
SMILES[H]/N=C(\C[C@@H](C)OC(N)=O)C(=O)C(c1cccc(C(F)(F)F)c1)C1(O)CCCCC1
InChIInChI=1S/C20H25F3N2O4/c1-12(29-18(25)27)10-15(24)17(26)16(19(28)8-3-2-4-9-19)13-6-5-7-14(11-13)20(21,22)23/h5-7,11-12,16,24,28H,2-4,8-10H2,1H3,(H2,25,27)/b24-15+/t12-,16?/m1/s1
InChIKeyHVVMFVOZZKVLAJ-AVZVGXBISA-N
MW414.42 g/mol
LogP3.95
Rot. Bonds7

About [(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate

[(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate (PubChem CID 174524491) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is [(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate
PubChem CID174524491
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name[(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate
SMILES[H]/N=C(\C[C@@H](C)OC(N)=O)C(=O)C(c1cccc(C(F)(F)F)c1)C1(O)CCCCC1
InChIInChI=1S/C20H25F3N2O4/c1-12(29-18(25)27)10-15(24)17(26)16(19(28)8-3-2-4-9-19)13-6-5-7-14(11-13)20(21,22)23/h5-7,11-12,16,24,28H,2-4,8-10H2,1H3,(H2,25,27)/b24-15+/t12-,16?/m1/s1
InChIKeyHVVMFVOZZKVLAJ-AVZVGXBISA-N
XLogP3.95
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 129386467
1-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol
CID 142686187
1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cycloheptan-1-ol
CID 103452078
tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
CID 68862687
1-(aminomethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentane-1-carboxamide
CID 119686311
1-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cycloheptan-1-ol
CID 103452163
[(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
CID 68853149
N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide
CID 111486072
1-amino-N-[3-[3-(trifluoromethyl)phenyl]butyl]cyclopentane-1-carboxamide
CID 119341574
1-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol
CID 59701187
1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol
CID 59701297
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585

Frequently Asked Questions

What is the IUPAC name of [(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate?
The IUPAC name of [(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate (CID 174524491) is [(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate.
What is the SMILES notation for [(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate?
The canonical SMILES for [(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate is [H]/N=C(\C[C@@H](C)OC(N)=O)C(=O)C(c1cccc(C(F)(F)F)c1)C1(O)CCCCC1.
What is the InChIKey of [(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate?
The InChIKey is HVVMFVOZZKVLAJ-AVZVGXBISA-N. The full InChI is InChI=1S/C20H25F3N2O4/c1-12(29-18(25)27)10-15(24)17(26)16(19(28)8-3-2-4-9-19)13-6-5-7-14(11-13)20(21,22)23/h5-7,11-12,16,24,28H,2-4,8-10H2,1H3,(H2,25,27)/b24-15+/t12-,16?/m1/s1.
What are the key properties of [(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate?
[(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate has a molecular weight of 414.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-(1-hydroxycyclohexyl)-4-imino-5-oxo-6-[3-(trifluoromethyl)phenyl]hexan-2-yl] carbamate is sourced from PubChem (CID 174524491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).