[6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate

C32H34ClFN4O5 — CID 58312651

IUPAC[6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(OC(C)=O)cn3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H34ClFN4O5/c1-3-38(32(41)43-26-10-8-25(34)9-11-26)29-20-37(19-28(29)22-4-6-24(33)7-5-22)31(40)23-14-16-36(17-15-23)30-13-12-27(18-35-30)42-21(2)39/h4-13,18,23,28-29H,3,14-17,19-20H2,1-2H3/t28-,29+/m0/s1
InChIKeyWNEXBGVCKQUCJK-URLMMPGGSA-N
MW609.10 g/mol
LogP5.53
Rot. Bonds7

About [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate

[6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate (PubChem CID 58312651) has the molecular formula C32H34ClFN4O5 and a molecular weight of 609.10 g/mol. Its IUPAC name is [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate
PubChem CID58312651
Molecular FormulaC32H34ClFN4O5
Molecular Weight609.10 g/mol
Exact Mass608.22
IUPAC Name[6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(OC(C)=O)cn3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H34ClFN4O5/c1-3-38(32(41)43-26-10-8-25(34)9-11-26)29-20-37(19-28(29)22-4-6-24(33)7-5-22)31(40)23-14-16-36(17-15-23)30-13-12-27(18-35-30)42-21(2)39/h4-13,18,23,28-29H,3,14-17,19-20H2,1-2H3/t28-,29+/m0/s1
InChIKeyWNEXBGVCKQUCJK-URLMMPGGSA-N
XLogP5.53
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.10
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate?
The IUPAC name of [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate (CID 58312651) is [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate.
What is the SMILES notation for [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate?
The canonical SMILES for [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate is CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(OC(C)=O)cn3)CC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate?
The InChIKey is WNEXBGVCKQUCJK-URLMMPGGSA-N. The full InChI is InChI=1S/C32H34ClFN4O5/c1-3-38(32(41)43-26-10-8-25(34)9-11-26)29-20-37(19-28(29)22-4-6-24(33)7-5-22)31(40)23-14-16-36(17-15-23)30-13-12-27(18-35-30)42-21(2)39/h4-13,18,23,28-29H,3,14-17,19-20H2,1-2H3/t28-,29+/m0/s1.
What are the key properties of [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate?
[6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate has a molecular weight of 609.10 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl] acetate is sourced from PubChem (CID 58312651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).