N-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C25H29F3N2O3 — CID 15987031

IUPACN-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CCC(c3cccnc3CO)CC2)C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H29F3N2O3/c1-24(33,25(26,27)28)18-8-4-17(5-9-18)23(32)30(20-12-13-20)19-10-6-16(7-11-19)21-3-2-14-29-22(21)15-31/h2-5,8-9,14,16,19-20,31,33H,6-7,10-13,15H2,1H3/t16?,19?,24-/m0/s1
InChIKeyPOKROHDNHDNJOU-UNWOSTBVSA-N
MW462.51 g/mol
LogP4.67
Rot. Bonds6

About N-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 15987031) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID15987031
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC NameN-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CCC(c3cccnc3CO)CC2)C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H29F3N2O3/c1-24(33,25(26,27)28)18-8-4-17(5-9-18)23(32)30(20-12-13-20)19-10-6-16(7-11-19)21-3-2-14-29-22(21)15-31/h2-5,8-9,14,16,19-20,31,33H,6-7,10-13,15H2,1H3/t16?,19?,24-/m0/s1
InChIKeyPOKROHDNHDNJOU-UNWOSTBVSA-N
XLogP4.67
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 15987031) is N-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CCC(c3cccnc3CO)CC2)C2CC2)cc1)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is POKROHDNHDNJOU-UNWOSTBVSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c1-24(33,25(26,27)28)18-8-4-17(5-9-18)23(32)30(20-12-13-20)19-10-6-16(7-11-19)21-3-2-14-29-22(21)15-31/h2-5,8-9,14,16,19-20,31,33H,6-7,10-13,15H2,1H3/t16?,19?,24-/m0/s1.
What are the key properties of N-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 462.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-[2-(hydroxymethyl)-3-pyridinyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 15987031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).