(3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide

C19H26ClN5O2 — CID 119071006

IUPAC(3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide
SMILESO=C(NCCc1nc2ccc(Cl)cc2[nH]1)N1C[C@H](O)[C@@H](N2CCCCC2)C1
InChIInChI=1S/C19H26ClN5O2/c20-13-4-5-14-15(10-13)23-18(22-14)6-7-21-19(27)25-11-16(17(26)12-25)24-8-2-1-3-9-24/h4-5,10,16-17,26H,1-3,6-9,11-12H2,(H,21,27)(H,22,23)/t16-,17-/m0/s1
InChIKeyVVVUFBGQRCVEET-IRXDYDNUSA-N
MW391.90 g/mol
LogP2.00
Rot. Bonds4

About (3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide

(3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide (PubChem CID 119071006) has the molecular formula C19H26ClN5O2 and a molecular weight of 391.90 g/mol. Its IUPAC name is (3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide
PubChem CID119071006
Molecular FormulaC19H26ClN5O2
Molecular Weight391.90 g/mol
Exact Mass391.18
IUPAC Name(3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide
SMILESO=C(NCCc1nc2ccc(Cl)cc2[nH]1)N1C[C@H](O)[C@@H](N2CCCCC2)C1
InChIInChI=1S/C19H26ClN5O2/c20-13-4-5-14-15(10-13)23-18(22-14)6-7-21-19(27)25-11-16(17(26)12-25)24-8-2-1-3-9-24/h4-5,10,16-17,26H,1-3,6-9,11-12H2,(H,21,27)(H,22,23)/t16-,17-/m0/s1
InChIKeyVVVUFBGQRCVEET-IRXDYDNUSA-N
XLogP2.00
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide (CID 119071006) is (3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide is O=C(NCCc1nc2ccc(Cl)cc2[nH]1)N1C[C@H](O)[C@@H](N2CCCCC2)C1.
What is the InChIKey of (3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide?
The InChIKey is VVVUFBGQRCVEET-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26ClN5O2/c20-13-4-5-14-15(10-13)23-18(22-14)6-7-21-19(27)25-11-16(17(26)12-25)24-8-2-1-3-9-24/h4-5,10,16-17,26H,1-3,6-9,11-12H2,(H,21,27)(H,22,23)/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide?
(3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide has a molecular weight of 391.90 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 119071006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).