(3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine

C22H20Cl2F2N4 — CID 58083348

IUPAC(3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine
SMILESFc1ccc([C@H]2CCNC[C@@H]2c2nnc(-c3cccc(Cl)c3Cl)n2C2CC2)cc1F
InChIInChI=1S/C22H20Cl2F2N4/c23-17-3-1-2-15(20(17)24)21-28-29-22(30(21)13-5-6-13)16-11-27-9-8-14(16)12-4-7-18(25)19(26)10-12/h1-4,7,10,13-14,16,27H,5-6,8-9,11H2/t14-,16+/m1/s1
InChIKeyJQZSFNODPKCNHQ-ZBFHGGJFSA-N
MW449.33 g/mol
LogP5.73
Rot. Bonds4

About (3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine

(3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine (PubChem CID 58083348) has the molecular formula C22H20Cl2F2N4 and a molecular weight of 449.33 g/mol. Its IUPAC name is (3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine.

Molecular Properties

Compound Name(3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine
PubChem CID58083348
Molecular FormulaC22H20Cl2F2N4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Name(3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine
SMILESFc1ccc([C@H]2CCNC[C@@H]2c2nnc(-c3cccc(Cl)c3Cl)n2C2CC2)cc1F
InChIInChI=1S/C22H20Cl2F2N4/c23-17-3-1-2-15(20(17)24)21-28-29-22(30(21)13-5-6-13)16-11-27-9-8-14(16)12-4-7-18(25)19(26)10-12/h1-4,7,10,13-14,16,27H,5-6,8-9,11H2/t14-,16+/m1/s1
InChIKeyJQZSFNODPKCNHQ-ZBFHGGJFSA-N
XLogP5.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.33
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine?
The IUPAC name of (3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine (CID 58083348) is (3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine.
What is the SMILES notation for (3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine?
The canonical SMILES for (3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine is Fc1ccc([C@H]2CCNC[C@@H]2c2nnc(-c3cccc(Cl)c3Cl)n2C2CC2)cc1F.
What is the InChIKey of (3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine?
The InChIKey is JQZSFNODPKCNHQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H20Cl2F2N4/c23-17-3-1-2-15(20(17)24)21-28-29-22(30(21)13-5-6-13)16-11-27-9-8-14(16)12-4-7-18(25)19(26)10-12/h1-4,7,10,13-14,16,27H,5-6,8-9,11H2/t14-,16+/m1/s1.
What are the key properties of (3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine?
(3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine has a molecular weight of 449.33 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine is sourced from PubChem (CID 58083348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).