N-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide

C28H29FN2O4 — CID 59621335

IUPACN-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1)N[C@@]1(c2ccccc2F)CCC(OCc2ccccc2)C[C@H]1CO
InChIInChI=1S/C28H29FN2O4/c29-25-14-8-7-13-24(25)28(31-27(34)30-26(33)21-11-5-2-6-12-21)16-15-23(17-22(28)18-32)35-19-20-9-3-1-4-10-20/h1-14,22-23,32H,15-19H2,(H2,30,31,33,34)/t22-,23?,28-/m0/s1
InChIKeyFLJCJIRFVKBOPH-WVCGAZCHSA-N
MW476.55 g/mol
LogP4.54
Rot. Bonds7

About N-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide

N-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide (PubChem CID 59621335) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is N-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide.

Molecular Properties

Compound NameN-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide
PubChem CID59621335
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC NameN-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1)N[C@@]1(c2ccccc2F)CCC(OCc2ccccc2)C[C@H]1CO
InChIInChI=1S/C28H29FN2O4/c29-25-14-8-7-13-24(25)28(31-27(34)30-26(33)21-11-5-2-6-12-21)16-15-23(17-22(28)18-32)35-19-20-9-3-1-4-10-20/h1-14,22-23,32H,15-19H2,(H2,30,31,33,34)/t22-,23?,28-/m0/s1
InChIKeyFLJCJIRFVKBOPH-WVCGAZCHSA-N
XLogP4.54
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide
CID 91334876
[(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol
CID 139257567
N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide
CID 123518979
trans-(1R,3R)-3-phenylmethoxycyclohexan-1-ol
CID 14172790
benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate
CID 146414629
[(1R,2S,3R,5S)-2,3,5-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168606
(3-phenylmethoxycyclopentanecarbonyl) 3-phenylmethoxycyclopentane-1-carboxylate
CID 141325822
[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168602
(3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole
CID 67477921
(1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride
CID 67641634
[1-(2-ethenyl-3-fluorophenyl)-3-phenylmethoxycyclohexyl]methanol
CID 156775293
1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid
CID 174811000

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide?
The IUPAC name of N-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide (CID 59621335) is N-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide.
What is the SMILES notation for N-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide?
The canonical SMILES for N-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide is O=C(NC(=O)c1ccccc1)N[C@@]1(c2ccccc2F)CCC(OCc2ccccc2)C[C@H]1CO.
What is the InChIKey of N-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide?
The InChIKey is FLJCJIRFVKBOPH-WVCGAZCHSA-N. The full InChI is InChI=1S/C28H29FN2O4/c29-25-14-8-7-13-24(25)28(31-27(34)30-26(33)21-11-5-2-6-12-21)16-15-23(17-22(28)18-32)35-19-20-9-3-1-4-10-20/h1-14,22-23,32H,15-19H2,(H2,30,31,33,34)/t22-,23?,28-/m0/s1.
What are the key properties of N-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide?
N-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide has a molecular weight of 476.55 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide is sourced from PubChem (CID 59621335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).