N-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C32H33F3N4O4 — CID 11180883

IUPACN-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=Cc1ccccc1-c1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIInChI=1S/C32H33F3N4O4/c33-32(34,35)24-6-3-5-21(16-24)30(42)37-18-29(41)39-15-12-26(19-39)38-25-10-13-31(43,14-11-25)28-9-8-22(17-36-28)27-7-2-1-4-23(27)20-40/h1-9,16-17,20,25-26,38,43H,10-15,18-19H2,(H,37,42)/t25?,26-,31?/m0/s1
InChIKeyJESKJLGTYHWRIL-GFKDGEDWSA-N
MW594.63 g/mol
LogP4.33
Rot. Bonds8

About N-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11180883) has the molecular formula C32H33F3N4O4 and a molecular weight of 594.63 g/mol. Its IUPAC name is N-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11180883
Molecular FormulaC32H33F3N4O4
Molecular Weight594.63 g/mol
Exact Mass594.25
IUPAC NameN-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=Cc1ccccc1-c1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIInChI=1S/C32H33F3N4O4/c33-32(34,35)24-6-3-5-21(16-24)30(42)37-18-29(41)39-15-12-26(19-39)38-25-10-13-31(43,14-11-25)28-9-8-22(17-36-28)27-7-2-1-4-23(27)20-40/h1-9,16-17,20,25-26,38,43H,10-15,18-19H2,(H,37,42)/t25?,26-,31?/m0/s1
InChIKeyJESKJLGTYHWRIL-GFKDGEDWSA-N
XLogP4.33
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.63
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11180883) is N-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=Cc1ccccc1-c1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1.
What is the InChIKey of N-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JESKJLGTYHWRIL-GFKDGEDWSA-N. The full InChI is InChI=1S/C32H33F3N4O4/c33-32(34,35)24-6-3-5-21(16-24)30(42)37-18-29(41)39-15-12-26(19-39)38-25-10-13-31(43,14-11-25)28-9-8-22(17-36-28)27-7-2-1-4-23(27)20-40/h1-9,16-17,20,25-26,38,43H,10-15,18-19H2,(H,37,42)/t25?,26-,31?/m0/s1.
What are the key properties of N-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 594.63 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[[4-[5-(2-formylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11180883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).