N-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C25H28F3N3O3 — CID 25018784

IUPACN-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H28F3N3O3/c1-23(34,25(26,27)28)17-7-5-16(6-8-17)21(32)31(18-9-10-18)19-11-13-24(14-12-19,22(29)33)20-4-2-3-15-30-20/h2-8,15,18-19,34H,9-14H2,1H3,(H2,29,33)/t19?,23-,24?/m0/s1
InChIKeyIWBOQHVBTDKNIJ-JWLIYLPMSA-N
MW475.51 g/mol
LogP3.82
Rot. Bonds6

About N-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25018784) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is N-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25018784
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC NameN-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H28F3N3O3/c1-23(34,25(26,27)28)17-7-5-16(6-8-17)21(32)31(18-9-10-18)19-11-13-24(14-12-19,22(29)33)20-4-2-3-15-30-20/h2-8,15,18-19,34H,9-14H2,1H3,(H2,29,33)/t19?,23-,24?/m0/s1
InChIKeyIWBOQHVBTDKNIJ-JWLIYLPMSA-N
XLogP3.82
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25018784) is N-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is IWBOQHVBTDKNIJ-JWLIYLPMSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-23(34,25(26,27)28)17-7-5-16(6-8-17)21(32)31(18-9-10-18)19-11-13-24(14-12-19,22(29)33)20-4-2-3-15-30-20/h2-8,15,18-19,34H,9-14H2,1H3,(H2,29,33)/t19?,23-,24?/m0/s1.
What are the key properties of N-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 475.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoyl-4-pyridin-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25018784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).