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

C32H34F3N5O4 — CID 11284943

IUPAC3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cccc(-c2ccc(C3(O)CCC(N[C@H]4CCN(C(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)c1
InChIInChI=1S/C32H34F3N5O4/c33-32(34,35)24-6-2-5-22(16-24)30(43)38-18-28(41)40-14-11-26(19-40)39-25-9-12-31(44,13-10-25)27-8-7-23(17-37-27)20-3-1-4-21(15-20)29(36)42/h1-8,15-17,25-26,39,44H,9-14,18-19H2,(H2,36,42)(H,38,43)/t25?,26-,31?/m0/s1
InChIKeyNJJIVMKQSANHDY-GFKDGEDWSA-N
MW609.65 g/mol
LogP3.62
Rot. Bonds8

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

3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide (PubChem CID 11284943) has the molecular formula C32H34F3N5O4 and a molecular weight of 609.65 g/mol. Its IUPAC name is 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide
PubChem CID11284943
Molecular FormulaC32H34F3N5O4
Molecular Weight609.65 g/mol
Exact Mass609.26
IUPAC Name3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cccc(-c2ccc(C3(O)CCC(N[C@H]4CCN(C(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)c1
InChIInChI=1S/C32H34F3N5O4/c33-32(34,35)24-6-2-5-22(16-24)30(43)38-18-28(41)40-14-11-26(19-40)39-25-9-12-31(44,13-10-25)27-8-7-23(17-37-27)20-3-1-4-21(15-20)29(36)42/h1-8,15-17,25-26,39,44H,9-14,18-19H2,(H2,36,42)(H,38,43)/t25?,26-,31?/m0/s1
InChIKeyNJJIVMKQSANHDY-GFKDGEDWSA-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 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide (CID 11284943) is 3-[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 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide is NC(=O)c1cccc(-c2ccc(C3(O)CCC(N[C@H]4CCN(C(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)c1.
What is the InChIKey of 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide?
The InChIKey is NJJIVMKQSANHDY-GFKDGEDWSA-N. The full InChI is InChI=1S/C32H34F3N5O4/c33-32(34,35)24-6-2-5-22(16-24)30(43)38-18-28(41)40-14-11-26(19-40)39-25-9-12-31(44,13-10-25)27-8-7-23(17-37-27)20-3-1-4-21(15-20)29(36)42/h1-8,15-17,25-26,39,44H,9-14,18-19H2,(H2,36,42)(H,38,43)/t25?,26-,31?/m0/s1.
What are the key properties of 3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-3-pyridinyl]benzamide?
3-[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 3-[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 11284943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).