(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C31H38ClN5O — CID 45489036

IUPAC(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H](NC2CCN(CCc3ccccc3)CC2)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C31H38ClN5O/c32-27-10-8-25(9-11-27)22-37-23-29(19-30(37)31(38)34-21-26-7-4-15-33-20-26)35-28-13-17-36(18-14-28)16-12-24-5-2-1-3-6-24/h1-11,15,20,28-30,35H,12-14,16-19,21-23H2,(H,34,38)/t29-,30-/m0/s1
InChIKeyLETHYMIVWFEDSJ-KYJUHHDHSA-N
MW532.13 g/mol
LogP4.29
Rot. Bonds10

About (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 45489036) has the molecular formula C31H38ClN5O and a molecular weight of 532.13 g/mol. Its IUPAC name is (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID45489036
Molecular FormulaC31H38ClN5O
Molecular Weight532.13 g/mol
Exact Mass531.28
IUPAC Name(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H](NC2CCN(CCc3ccccc3)CC2)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C31H38ClN5O/c32-27-10-8-25(9-11-27)22-37-23-29(19-30(37)31(38)34-21-26-7-4-15-33-20-26)35-28-13-17-36(18-14-28)16-12-24-5-2-1-3-6-24/h1-11,15,20,28-30,35H,12-14,16-19,21-23H2,(H,34,38)/t29-,30-/m0/s1
InChIKeyLETHYMIVWFEDSJ-KYJUHHDHSA-N
XLogP4.29
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.13
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 45489036) is (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1cccnc1)[C@@H]1C[C@H](NC2CCN(CCc3ccccc3)CC2)CN1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is LETHYMIVWFEDSJ-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H38ClN5O/c32-27-10-8-25(9-11-27)22-37-23-29(19-30(37)31(38)34-21-26-7-4-15-33-20-26)35-28-13-17-36(18-14-28)16-12-24-5-2-1-3-6-24/h1-11,15,20,28-30,35H,12-14,16-19,21-23H2,(H,34,38)/t29-,30-/m0/s1.
What are the key properties of (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 532.13 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45489036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).