N-cyclopropyl-N-[4-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C25H28F4N2O3 — CID 59030663

IUPACN-cyclopropyl-N-[4-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H28F4N2O3/c1-23(34,25(27,28)29)17-4-2-16(3-5-17)22(33)31(19-7-8-19)20-10-12-24(15-32,13-11-20)21-9-6-18(26)14-30-21/h2-6,9,14,19-20,32,34H,7-8,10-13,15H2,1H3/t20?,23-,24?/m0/s1
InChIKeyDQFPWWYUSBGDES-GWHCDVRWSA-N
MW480.50 g/mol
LogP4.47
Rot. Bonds6

About N-cyclopropyl-N-[4-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-cyclopropyl-N-[4-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 59030663) has the molecular formula C25H28F4N2O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID59030663
Molecular FormulaC25H28F4N2O3
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC NameN-cyclopropyl-N-[4-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H28F4N2O3/c1-23(34,25(27,28)29)17-4-2-16(3-5-17)22(33)31(19-7-8-19)20-10-12-24(15-32,13-11-20)21-9-6-18(26)14-30-21/h2-6,9,14,19-20,32,34H,7-8,10-13,15H2,1H3/t20?,23-,24?/m0/s1
InChIKeyDQFPWWYUSBGDES-GWHCDVRWSA-N
XLogP4.47
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.47
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-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-N-[4-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 59030663) is N-cyclopropyl-N-[4-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-[4-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-N-[4-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[4-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is DQFPWWYUSBGDES-GWHCDVRWSA-N. The full InChI is InChI=1S/C25H28F4N2O3/c1-23(34,25(27,28)29)17-4-2-16(3-5-17)22(33)31(19-7-8-19)20-10-12-24(15-32,13-11-20)21-9-6-18(26)14-30-21/h2-6,9,14,19-20,32,34H,7-8,10-13,15H2,1H3/t20?,23-,24?/m0/s1.
What are the key properties of N-cyclopropyl-N-[4-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-cyclopropyl-N-[4-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 480.50 g/mol, XLogP of 4.47, 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-(5-fluoro-2-pyridinyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 59030663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).