[(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone

C20H24ClF2N5O2 — CID 68810679

IUPAC[(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nc4ccc(Cl)cc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C20H24ClF2N5O2/c21-13-1-2-15-17(9-13)30-19(25-15)27-7-5-26(6-8-27)14-10-16(24-11-14)18(29)28-4-3-20(22,23)12-28/h1-2,9,14,16,24H,3-8,10-12H2/t14-,16-/m0/s1
InChIKeyHTDQQXOXIOZAQW-HOCLYGCPSA-N
MW439.89 g/mol
LogP2.20
Rot. Bonds3

About [(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone

[(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (PubChem CID 68810679) has the molecular formula C20H24ClF2N5O2 and a molecular weight of 439.89 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
PubChem CID68810679
Molecular FormulaC20H24ClF2N5O2
Molecular Weight439.89 g/mol
Exact Mass439.16
IUPAC Name[(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nc4ccc(Cl)cc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C20H24ClF2N5O2/c21-13-1-2-15-17(9-13)30-19(25-15)27-7-5-26(6-8-27)14-10-16(24-11-14)18(29)28-4-3-20(22,23)12-28/h1-2,9,14,16,24H,3-8,10-12H2/t14-,16-/m0/s1
InChIKeyHTDQQXOXIOZAQW-HOCLYGCPSA-N
XLogP2.20
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.89
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (CID 68810679) is [(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone is O=C([C@@H]1C[C@H](N2CCN(c3nc4ccc(Cl)cc4o3)CC2)CN1)N1CCC(F)(F)C1.
What is the InChIKey of [(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The InChIKey is HTDQQXOXIOZAQW-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H24ClF2N5O2/c21-13-1-2-15-17(9-13)30-19(25-15)27-7-5-26(6-8-27)14-10-16(24-11-14)18(29)28-4-3-20(22,23)12-28/h1-2,9,14,16,24H,3-8,10-12H2/t14-,16-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
[(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone has a molecular weight of 439.89 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 68810679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).