N-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C30H36F3N5O4 — CID 11227085

IUPACN-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(C(=O)N4CCCC4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H36F3N5O4/c31-30(32,33)22-5-3-4-20(16-22)27(40)35-18-26(39)38-15-10-24(19-38)36-23-8-11-29(42,12-9-23)25-7-6-21(17-34-25)28(41)37-13-1-2-14-37/h3-7,16-17,23-24,36,42H,1-2,8-15,18-19H2,(H,35,40)/t23?,24-,29?/m0/s1
InChIKeyJDRHXFWVTSPBFG-IDPZRHLESA-N
MW587.64 g/mol
LogP3.09
Rot. Bonds7

About N-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11227085) has the molecular formula C30H36F3N5O4 and a molecular weight of 587.64 g/mol. Its IUPAC name is N-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11227085
Molecular FormulaC30H36F3N5O4
Molecular Weight587.64 g/mol
Exact Mass587.27
IUPAC NameN-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(C(=O)N4CCCC4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H36F3N5O4/c31-30(32,33)22-5-3-4-20(16-22)27(40)35-18-26(39)38-15-10-24(19-38)36-23-8-11-29(42,12-9-23)25-7-6-21(17-34-25)28(41)37-13-1-2-14-37/h3-7,16-17,23-24,36,42H,1-2,8-15,18-19H2,(H,35,40)/t23?,24-,29?/m0/s1
InChIKeyJDRHXFWVTSPBFG-IDPZRHLESA-N
XLogP3.09
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.64
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11227085) is N-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(C(=O)N4CCCC4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JDRHXFWVTSPBFG-IDPZRHLESA-N. The full InChI is InChI=1S/C30H36F3N5O4/c31-30(32,33)22-5-3-4-20(16-22)27(40)35-18-26(39)38-15-10-24(19-38)36-23-8-11-29(42,12-9-23)25-7-6-21(17-34-25)28(41)37-13-1-2-14-37/h3-7,16-17,23-24,36,42H,1-2,8-15,18-19H2,(H,35,40)/t23?,24-,29?/m0/s1.
What are the key properties of N-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 587.64 g/mol, XLogP of 3.09, 7 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-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11227085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).