MPDNHNFHEKDRRB-UHFFFAOYSA-N

Name: MPDNHNFHEKDRRB-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₂H₃₅Cl₂F₆N₇O₄S — CID 159631187

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone

SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1.FC(F)(F)c1cnc(N2CCNCC2)c(Cl)c1

InChIInChI=1S/C22H24ClF3N4O4S.C10H11ClF3N3/c1-35(32,33)16-2-3-19(28-8-10-34-11-9-28)17(13-16)21(31)30-6-4-29(5-7-30)20-18(23)12-15(14-27-20)22(24,25)26;11-8-5-7(10(12,13)14)6-16-9(8)17-3-1-15-2-4-17/h2-3,12-14H,4-11H2,1H3;5-6,15H,1-4H2

InChIKeyMPDNHNFHEKDRRB-UHFFFAOYSA-N

MW798.64 g/mol

LogP5.12

Rot. Bonds5

About MPDNHNFHEKDRRB-UHFFFAOYSA-N

MPDNHNFHEKDRRB-UHFFFAOYSA-N (PubChem CID 159631187) has the molecular formula C₃₂H₃₅Cl₂F₆N₇O₄S and a molecular weight of 798.64 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone.

Molecular Properties

Compound Name	MPDNHNFHEKDRRB-UHFFFAOYSA-N
PubChem CID	159631187
Molecular Formula	C₃₂H₃₅Cl₂F₆N₇O₄S
Molecular Weight	798.64 g/mol
Exact Mass	797.18
IUPAC Name	1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone
SMILES	CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1.FC(F)(F)c1cnc(N2CCNCC2)c(Cl)c1
InChI	InChI=1S/C22H24ClF3N4O4S.C10H11ClF3N3/c1-35(32,33)16-2-3-19(28-8-10-34-11-9-28)17(13-16)21(31)30-6-4-29(5-7-30)20-18(23)12-15(14-27-20)22(24,25)26;11-8-5-7(10(12,13)14)6-16-9(8)17-3-1-15-2-4-17/h2-3,12-14H,4-11H2,1H3;5-6,15H,1-4H2
InChIKey	MPDNHNFHEKDRRB-UHFFFAOYSA-N
XLogP	5.12
TPSA	111.21 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	5
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of MPDNHNFHEKDRRB-UHFFFAOYSA-N?

The IUPAC name of MPDNHNFHEKDRRB-UHFFFAOYSA-N (CID 159631187) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone.

What is the SMILES notation for MPDNHNFHEKDRRB-UHFFFAOYSA-N?

The canonical SMILES for MPDNHNFHEKDRRB-UHFFFAOYSA-N is CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1.FC(F)(F)c1cnc(N2CCNCC2)c(Cl)c1.

What is the InChIKey of MPDNHNFHEKDRRB-UHFFFAOYSA-N?

The InChIKey is MPDNHNFHEKDRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O4S.C10H11ClF3N3/c1-35(32,33)16-2-3-19(28-8-10-34-11-9-28)17(13-16)21(31)30-6-4-29(5-7-30)20-18(23)12-15(14-27-20)22(24,25)26;11-8-5-7(10(12,13)14)6-16-9(8)17-3-1-15-2-4-17/h2-3,12-14H,4-11H2,1H3;5-6,15H,1-4H2.

What are the key properties of MPDNHNFHEKDRRB-UHFFFAOYSA-N?

MPDNHNFHEKDRRB-UHFFFAOYSA-N has a molecular weight of 798.64 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for MPDNHNFHEKDRRB-UHFFFAOYSA-N is sourced from PubChem (CID 159631187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 159631187 — identifiers, structure, computed properties (public domain)

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