N-[4-(3-amino-3-oxopropyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C27H32F3N3O3 — CID 53326462

IUPACN-[4-(3-amino-3-oxopropyl)-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(CCC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H32F3N3O3/c1-25(36,27(28,29)30)19-7-5-18(6-8-19)24(35)33(20-9-10-20)21-11-14-26(15-12-21,16-13-23(31)34)22-4-2-3-17-32-22/h2-8,17,20-21,36H,9-16H2,1H3,(H2,31,34)/t21?,25-,26?/m0/s1
InChIKeyYMVRFHWORXWHNT-DOTRQFKVSA-N
MW503.57 g/mol
LogP4.60
Rot. Bonds8

About N-[4-(3-amino-3-oxopropyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-[4-(3-amino-3-oxopropyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 53326462) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is N-[4-(3-amino-3-oxopropyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(3-amino-3-oxopropyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID53326462
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC NameN-[4-(3-amino-3-oxopropyl)-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(CCC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H32F3N3O3/c1-25(36,27(28,29)30)19-7-5-18(6-8-19)24(35)33(20-9-10-20)21-11-14-26(15-12-21,16-13-23(31)34)22-4-2-3-17-32-22/h2-8,17,20-21,36H,9-16H2,1H3,(H2,31,34)/t21?,25-,26?/m0/s1
InChIKeyYMVRFHWORXWHNT-DOTRQFKVSA-N
XLogP4.60
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-3-oxopropyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[4-(3-amino-3-oxopropyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 53326462) is N-[4-(3-amino-3-oxopropyl)-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-(3-amino-3-oxopropyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[4-(3-amino-3-oxopropyl)-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(CCC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-(3-amino-3-oxopropyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is YMVRFHWORXWHNT-DOTRQFKVSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-25(36,27(28,29)30)19-7-5-18(6-8-19)24(35)33(20-9-10-20)21-11-14-26(15-12-21,16-13-23(31)34)22-4-2-3-17-32-22/h2-8,17,20-21,36H,9-16H2,1H3,(H2,31,34)/t21?,25-,26?/m0/s1.
What are the key properties of N-[4-(3-amino-3-oxopropyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-(3-amino-3-oxopropyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 503.57 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-3-oxopropyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 53326462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).