N-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H36F3N5O3 — CID 69366880

IUPACN-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)Nc1ccc(C2(O)CCC([C@]3(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CCNC3)CC2)cn1
InChIInChI=1S/C28H36F3N5O3/c1-18(2)35-23-7-6-22(15-33-23)27(39)10-8-20(9-11-27)26(12-13-32-17-26)36-24(37)16-34-25(38)19-4-3-5-21(14-19)28(29,30)31/h3-7,14-15,18,20,32,39H,8-13,16-17H2,1-2H3,(H,33,35)(H,34,38)(H,36,37)/t20?,26-,27?/m0/s1
InChIKeyVQWMWYQBVRNELF-QPVOUHOYSA-N
MW547.62 g/mol
LogP3.58
Rot. Bonds8

About N-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69366880) has the molecular formula C28H36F3N5O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID69366880
Molecular FormulaC28H36F3N5O3
Molecular Weight547.62 g/mol
Exact Mass547.28
IUPAC NameN-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)Nc1ccc(C2(O)CCC([C@]3(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CCNC3)CC2)cn1
InChIInChI=1S/C28H36F3N5O3/c1-18(2)35-23-7-6-22(15-33-23)27(39)10-8-20(9-11-27)26(12-13-32-17-26)36-24(37)16-34-25(38)19-4-3-5-21(14-19)28(29,30)31/h3-7,14-15,18,20,32,39H,8-13,16-17H2,1-2H3,(H,33,35)(H,34,38)(H,36,37)/t20?,26-,27?/m0/s1
InChIKeyVQWMWYQBVRNELF-QPVOUHOYSA-N
XLogP3.58
TPSA115.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69366880) is N-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(C)Nc1ccc(C2(O)CCC([C@]3(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CCNC3)CC2)cn1.
What is the InChIKey of N-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VQWMWYQBVRNELF-QPVOUHOYSA-N. The full InChI is InChI=1S/C28H36F3N5O3/c1-18(2)35-23-7-6-22(15-33-23)27(39)10-8-20(9-11-27)26(12-13-32-17-26)36-24(37)16-34-25(38)19-4-3-5-21(14-19)28(29,30)31/h3-7,14-15,18,20,32,39H,8-13,16-17H2,1-2H3,(H,33,35)(H,34,38)(H,36,37)/t20?,26-,27?/m0/s1.
What are the key properties of N-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 547.62 g/mol, XLogP of 3.58, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-3-[4-hydroxy-4-[6-(propan-2-ylamino)-3-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69366880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).