2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide

C32H34F3N5O4 — CID 11169430

IUPAC2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1ccccc1-c1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIInChI=1S/C32H34F3N5O4/c33-32(34,35)22-5-3-4-20(16-22)30(43)38-18-28(41)40-15-12-24(19-40)39-23-10-13-31(44,14-11-23)27-9-8-21(17-37-27)25-6-1-2-7-26(25)29(36)42/h1-9,16-17,23-24,39,44H,10-15,18-19H2,(H2,36,42)(H,38,43)/t23?,24-,31?/m0/s1
InChIKeyVBUDLVOJODANRJ-JIULZDTGSA-N
MW609.65 g/mol
LogP3.62
Rot. Bonds8

About 2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide

2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide (PubChem CID 11169430) has the molecular formula C32H34F3N5O4 and a molecular weight of 609.65 g/mol. Its IUPAC name is 2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide
PubChem CID11169430
Molecular FormulaC32H34F3N5O4
Molecular Weight609.65 g/mol
Exact Mass609.26
IUPAC Name2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1ccccc1-c1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIInChI=1S/C32H34F3N5O4/c33-32(34,35)22-5-3-4-20(16-22)30(43)38-18-28(41)40-15-12-24(19-40)39-23-10-13-31(44,14-11-23)27-9-8-21(17-37-27)25-6-1-2-7-26(25)29(36)42/h1-9,16-17,23-24,39,44H,10-15,18-19H2,(H2,36,42)(H,38,43)/t23?,24-,31?/m0/s1
InChIKeyVBUDLVOJODANRJ-JIULZDTGSA-N
XLogP3.62
TPSA137.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.65
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide?
The IUPAC name of 2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide (CID 11169430) is 2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide?
The canonical SMILES for 2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide is NC(=O)c1ccccc1-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 2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide?
The InChIKey is VBUDLVOJODANRJ-JIULZDTGSA-N. The full InChI is InChI=1S/C32H34F3N5O4/c33-32(34,35)22-5-3-4-20(16-22)30(43)38-18-28(41)40-15-12-24(19-40)39-23-10-13-31(44,14-11-23)27-9-8-21(17-37-27)25-6-1-2-7-26(25)29(36)42/h1-9,16-17,23-24,39,44H,10-15,18-19H2,(H2,36,42)(H,38,43)/t23?,24-,31?/m0/s1.
What are the key properties of 2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide?
2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide has a molecular weight of 609.65 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 11169430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).